14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

C254H192N8 — CID 157104688

IUPAC14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESCC(C)c1ccc2cc3c(cc2c1)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC1(C)c2ccccc2-c2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc21.[C-]#[N+]c1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1.c1ccc(-c2ccccc2-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1
InChIInChI=1S/C50H39N.C44H34N2.C42H39N.C41H27N.C39H30N2.C38H23N/c1-30(2)34-15-17-36-28-48-44(24-41(36)19-34)46-26-43(40-22-38(32-11-7-5-8-12-32)21-39(23-40)33-13-9-6-10-14-33)27-47-45-25-42-20-35(31(3)4)16-18-37(42)29-49(45)51(48)50(46)47;1-25(2)27-13-15-29-21-42-36(19-31(29)17-27)38-23-33(45-40-11-7-5-9-34(40)35-10-6-8-12-41(35)45)24-39-37-20-32-18-28(26(3)4)14-16-30(32)22-43(37)46(42)44(38)39;1-24(2)27-8-10-29-22-39-35(18-31(29)16-27)37-20-33(26-12-14-34(15-13-26)42(5,6)7)21-38-36-19-32-17-28(25(3)4)9-11-30(32)23-40(36)43(39)41(37)38;1-41(2)36-14-8-7-13-30(36)31-16-15-28(21-37(31)41)29-19-34-32-17-24-9-3-5-11-26(24)22-38(32)42-39-23-27-12-6-4-10-25(27)18-33(39)35(20-29)40(34)42;1-22(2)25-6-8-27-20-37-33(16-29(27)14-25)35-18-31(24-10-12-32(40-5)13-11-24)19-36-34-17-30-15-26(23(3)4)7-9-28(30)21-38(34)41(37)39(35)36;1-2-10-24(11-3-1)30-16-8-9-17-31(30)29-20-34-32-18-25-12-4-6-14-27(25)22-36(32)39-37-23-28-15-7-5-13-26(28)19-33(37)35(21-29)38(34)39/h5-31H,1-4H3;5-26H,1-4H3;8-25H,1-7H3;3-23H,1-2H3;6-23H,1-4H3;1-23H
InChIKeyAGDZJSQCJBGEPH-UHFFFAOYSA-N
MW3356.39 g/mol
LogP72.43
Rot. Bonds17

About 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (PubChem CID 157104688) has the molecular formula C254H192N8 and a molecular weight of 3356.39 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
PubChem CID157104688
Molecular FormulaC254H192N8
Molecular Weight3356.39 g/mol
Exact Mass3353.53
IUPAC Name14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESCC(C)c1ccc2cc3c(cc2c1)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC1(C)c2ccccc2-c2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc21.[C-]#[N+]c1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1.c1ccc(-c2ccccc2-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1
InChIInChI=1S/C50H39N.C44H34N2.C42H39N.C41H27N.C39H30N2.C38H23N/c1-30(2)34-15-17-36-28-48-44(24-41(36)19-34)46-26-43(40-22-38(32-11-7-5-8-12-32)21-39(23-40)33-13-9-6-10-14-33)27-47-45-25-42-20-35(31(3)4)16-18-37(42)29-49(45)51(48)50(46)47;1-25(2)27-13-15-29-21-42-36(19-31(29)17-27)38-23-33(45-40-11-7-5-9-34(40)35-10-6-8-12-41(35)45)24-39-37-20-32-18-28(26(3)4)14-16-30(32)22-43(37)46(42)44(38)39;1-24(2)27-8-10-29-22-39-35(18-31(29)16-27)37-20-33(26-12-14-34(15-13-26)42(5,6)7)21-38-36-19-32-17-28(25(3)4)9-11-30(32)23-40(36)43(39)41(37)38;1-41(2)36-14-8-7-13-30(36)31-16-15-28(21-37(31)41)29-19-34-32-17-24-9-3-5-11-26(24)22-38(32)42-39-23-27-12-6-4-10-25(27)18-33(39)35(20-29)40(34)42;1-22(2)25-6-8-27-20-37-33(16-29(27)14-25)35-18-31(24-10-12-32(40-5)13-11-24)19-36-34-17-30-15-26(23(3)4)7-9-28(30)21-38(34)41(37)39(35)36;1-2-10-24(11-3-1)30-16-8-9-17-31(30)29-20-34-32-18-25-12-4-6-14-27(25)22-36(32)39-37-23-28-15-7-5-13-26(28)19-33(37)35(21-29)38(34)39/h5-31H,1-4H3;5-26H,1-4H3;8-25H,1-7H3;3-23H,1-2H3;6-23H,1-4H3;1-23H
InChIKeyAGDZJSQCJBGEPH-UHFFFAOYSA-N
XLogP72.43
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms262
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003356.39
LogP ≤ 572.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The IUPAC name of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (CID 157104688) is 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.
What is the SMILES notation for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The canonical SMILES for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC1(C)c2ccccc2-c2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc21.[C-]#[N+]c1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1.c1ccc(-c2ccccc2-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1.
What is the InChIKey of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The InChIKey is AGDZJSQCJBGEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N.C44H34N2.C42H39N.C41H27N.C39H30N2.C38H23N/c1-30(2)34-15-17-36-28-48-44(24-41(36)19-34)46-26-43(40-22-38(32-11-7-5-8-12-32)21-39(23-40)33-13-9-6-10-14-33)27-47-45-25-42-20-35(31(3)4)16-18-37(42)29-49(45)51(48)50(46)47;1-25(2)27-13-15-29-21-42-36(19-31(29)17-27)38-23-33(45-40-11-7-5-9-34(40)35-10-6-8-12-41(35)45)24-39-37-20-32-18-28(26(3)4)14-16-30(32)22-43(37)46(42)44(38)39;1-24(2)27-8-10-29-22-39-35(18-31(29)16-27)37-20-33(26-12-14-34(15-13-26)42(5,6)7)21-38-36-19-32-17-28(25(3)4)9-11-30(32)23-40(36)43(39)41(37)38;1-41(2)36-14-8-7-13-30(36)31-16-15-28(21-37(31)41)29-19-34-32-17-24-9-3-5-11-26(24)22-38(32)42-39-23-27-12-6-4-10-25(27)18-33(39)35(20-29)40(34)42;1-22(2)25-6-8-27-20-37-33(16-29(27)14-25)35-18-31(24-10-12-32(40-5)13-11-24)19-36-34-17-30-15-26(23(3)4)7-9-28(30)21-38(34)41(37)39(35)36;1-2-10-24(11-3-1)30-16-8-9-17-31(30)29-20-34-32-18-25-12-4-6-14-27(25)22-36(32)39-37-23-28-15-7-5-13-26(28)19-33(37)35(21-29)38(34)39/h5-31H,1-4H3;5-26H,1-4H3;8-25H,1-7H3;3-23H,1-2H3;6-23H,1-4H3;1-23H.
What are the key properties of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene has a molecular weight of 3356.39 g/mol, XLogP of 72.43, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-carbazol-9-yl-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(9,9-dimethylfluoren-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,5-diphenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is sourced from PubChem (CID 157104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).