8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole

C230H157N18O4PS — CID 157315445

IUPAC8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole
SMILESC1=Cc2cc3c(cc2N(c2ccccc2)c2ccccc21)c1ccccc1n3-c1cccc(-c2nc3ccccc3o2)c1.CC1(C)c2ncccc2-c2ccc3occc3c2-c2nc(-c3ccccc3)cc(-c3ccccc3)c21.Cc1c(C)n(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c2ccc3c(c12)-c1cccnc1Sc1ccccc1-3.Cc1cccc(N2c3ccccc3C=Cc3cc4c(cc32)c2ccccc2n4-c2ccccc2)n1.O=P(c1ccccc1)(c1ccccc1)c1cccc(N2c3ccncc3-c3ccc4ccn(-c5ccccc5)c4c3-c3cnccc32)n1.c1ccc(-c2ccc3c(n2)-c2c(ccc4occc24)-c2ccccc2N3c2cc(-c3cccc4ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C47H30N2O.C41H28N5OP.C39H25N3O.C38H27N3S.C33H24N2O.C32H23N3/c1-3-12-32(13-4-1)37-23-22-34(36-20-11-17-31-14-7-8-18-35(31)36)30-44(37)49-42-21-10-9-19-38(42)39-24-27-45-40(28-29-50-45)46(39)47-43(49)26-25-41(48-47)33-15-5-2-6-16-33;47-48(31-13-6-2-7-14-31,32-15-8-3-9-16-32)39-18-10-17-38(44-39)46-36-21-24-42-27-34(36)33-20-19-29-23-26-45(30-11-4-1-5-12-30)41(29)40(33)35-28-43-25-22-37(35)46;1-2-13-29(14-3-1)41-34-18-7-4-11-26(34)21-22-27-24-37-32(25-36(27)41)31-16-5-8-19-35(31)42(37)30-15-10-12-28(23-30)39-40-33-17-6-9-20-38(33)43-39;1-24-25(2)41(28-22-32(26-12-5-3-6-13-26)40-33(23-28)27-14-7-4-8-15-27)34-20-19-30-29-16-9-10-18-35(29)42-38-31(17-11-21-39-38)37(30)36(24)34;1-33(2)30-26(21-10-5-3-6-11-21)20-27(22-12-7-4-8-13-22)35-31(30)29-23(24-14-9-18-34-32(24)33)15-16-28-25(29)17-19-36-28;1-22-10-9-17-32(33-22)35-28-15-7-5-11-23(28)18-19-24-20-31-27(21-30(24)35)26-14-6-8-16-29(26)34(31)25-12-3-2-4-13-25/h1-30H;1-28H;1-25H;3-23H,1-2H3;3-20H,1-2H3;2-21H,1H3
InChIKeyBDNPAAOPXJRJII-UHFFFAOYSA-N
MW3299.95 g/mol
LogP59.36
Rot. Bonds19

About 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole

8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole (PubChem CID 157315445) has the molecular formula C230H157N18O4PS and a molecular weight of 3299.95 g/mol. Its IUPAC name is 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole
PubChem CID157315445
Molecular FormulaC230H157N18O4PS
Molecular Weight3299.95 g/mol
Exact Mass3297.21
IUPAC Name8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole
SMILESC1=Cc2cc3c(cc2N(c2ccccc2)c2ccccc21)c1ccccc1n3-c1cccc(-c2nc3ccccc3o2)c1.CC1(C)c2ncccc2-c2ccc3occc3c2-c2nc(-c3ccccc3)cc(-c3ccccc3)c21.Cc1c(C)n(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c2ccc3c(c12)-c1cccnc1Sc1ccccc1-3.Cc1cccc(N2c3ccccc3C=Cc3cc4c(cc32)c2ccccc2n4-c2ccccc2)n1.O=P(c1ccccc1)(c1ccccc1)c1cccc(N2c3ccncc3-c3ccc4ccn(-c5ccccc5)c4c3-c3cnccc32)n1.c1ccc(-c2ccc3c(n2)-c2c(ccc4occc24)-c2ccccc2N3c2cc(-c3cccc4ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C47H30N2O.C41H28N5OP.C39H25N3O.C38H27N3S.C33H24N2O.C32H23N3/c1-3-12-32(13-4-1)37-23-22-34(36-20-11-17-31-14-7-8-18-35(31)36)30-44(37)49-42-21-10-9-19-38(42)39-24-27-45-40(28-29-50-45)46(39)47-43(49)26-25-41(48-47)33-15-5-2-6-16-33;47-48(31-13-6-2-7-14-31,32-15-8-3-9-16-32)39-18-10-17-38(44-39)46-36-21-24-42-27-34(36)33-20-19-29-23-26-45(30-11-4-1-5-12-30)41(29)40(33)35-28-43-25-22-37(35)46;1-2-13-29(14-3-1)41-34-18-7-4-11-26(34)21-22-27-24-37-32(25-36(27)41)31-16-5-8-19-35(31)42(37)30-15-10-12-28(23-30)39-40-33-17-6-9-20-38(33)43-39;1-24-25(2)41(28-22-32(26-12-5-3-6-13-26)40-33(23-28)27-14-7-4-8-15-27)34-20-19-30-29-16-9-10-18-35(29)42-38-31(17-11-21-39-38)37(30)36(24)34;1-33(2)30-26(21-10-5-3-6-11-21)20-27(22-12-7-4-8-13-22)35-31(30)29-23(24-14-9-18-34-32(24)33)15-16-28-25(29)17-19-36-28;1-22-10-9-17-32(33-22)35-28-15-7-5-11-23(28)18-19-24-20-31-27(21-30(24)35)26-14-6-8-16-29(26)34(31)25-12-3-2-4-13-25/h1-30H;1-28H;1-25H;3-23H,1-2H3;3-20H,1-2H3;2-21H,1H3
InChIKeyBDNPAAOPXJRJII-UHFFFAOYSA-N
XLogP59.36
TPSA218.07 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms254
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003299.95
LogP ≤ 559.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole (CID 157315445) is 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole is C1=Cc2cc3c(cc2N(c2ccccc2)c2ccccc21)c1ccccc1n3-c1cccc(-c2nc3ccccc3o2)c1.CC1(C)c2ncccc2-c2ccc3occc3c2-c2nc(-c3ccccc3)cc(-c3ccccc3)c21.Cc1c(C)n(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c2ccc3c(c12)-c1cccnc1Sc1ccccc1-3.Cc1cccc(N2c3ccccc3C=Cc3cc4c(cc32)c2ccccc2n4-c2ccccc2)n1.O=P(c1ccccc1)(c1ccccc1)c1cccc(N2c3ccncc3-c3ccc4ccn(-c5ccccc5)c4c3-c3cnccc32)n1.c1ccc(-c2ccc3c(n2)-c2c(ccc4occc24)-c2ccccc2N3c2cc(-c3cccc4ccccc34)ccc2-c2ccccc2)cc1.
What is the InChIKey of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole?
The InChIKey is BDNPAAOPXJRJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O.C41H28N5OP.C39H25N3O.C38H27N3S.C33H24N2O.C32H23N3/c1-3-12-32(13-4-1)37-23-22-34(36-20-11-17-31-14-7-8-18-35(31)36)30-44(37)49-42-21-10-9-19-38(42)39-24-27-45-40(28-29-50-45)46(39)47-43(49)26-25-41(48-47)33-15-5-2-6-16-33;47-48(31-13-6-2-7-14-31,32-15-8-3-9-16-32)39-18-10-17-38(44-39)46-36-21-24-42-27-34(36)33-20-19-29-23-26-45(30-11-4-1-5-12-30)41(29)40(33)35-28-43-25-22-37(35)46;1-2-13-29(14-3-1)41-34-18-7-4-11-26(34)21-22-27-24-37-32(25-36(27)41)31-16-5-8-19-35(31)42(37)30-15-10-12-28(23-30)39-40-33-17-6-9-20-38(33)43-39;1-24-25(2)41(28-22-32(26-12-5-3-6-13-26)40-33(23-28)27-14-7-4-8-15-27)34-20-19-30-29-16-9-10-18-35(29)42-38-31(17-11-21-39-38)37(30)36(24)34;1-33(2)30-26(21-10-5-3-6-11-21)20-27(22-12-7-4-8-13-22)35-31(30)29-23(24-14-9-18-34-32(24)33)15-16-28-25(29)17-19-36-28;1-22-10-9-17-32(33-22)35-28-15-7-5-11-23(28)18-19-24-20-31-27(21-30(24)35)26-14-6-8-16-29(26)34(31)25-12-3-2-4-13-25/h1-30H;1-28H;1-25H;3-23H,1-2H3;3-20H,1-2H3;2-21H,1H3.
What are the key properties of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole?
8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole has a molecular weight of 3299.95 g/mol, XLogP of 59.36, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;8-(6-diphenylphosphoryl-2-pyridinyl)-17-phenyl-4,8,12,17-tetrazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),18,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;2-[3-(22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 157315445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).