17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine

C136H114N6O4 — CID 167609057

IUPAC17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC(C)(C)c1ccccc1N(c1ccc2c(c1)C(C)(C)c1c-2c2cccc3c4c5ccc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)cc5oc4n1c23)c1ccccc1C(C)(C)C.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cccc4c2oc4cc(N(c5ccc(C)cc5)c5cccc6c5oc5cc7ccccc7cc56)ccc4c23)c2cccc3c2oc2cc4ccccc4cc23)cc1
InChIInChI=1S/C71H47N3O3.C65H67N3O/c1-40-22-26-46(27-23-40)72(59-20-10-16-50-56-34-42-12-5-7-14-44(42)36-61(56)75-68(50)59)48-30-32-52-58(38-48)71(3,4)64-54-18-9-19-55-65(54)74(66(52)64)67-53-33-31-49(39-63(53)77-70(55)67)73(47-28-24-41(2)25-29-47)60-21-11-17-51-57-35-43-13-6-8-15-45(43)37-62(57)76-69(51)60;1-61(2,3)46-26-15-19-30-51(46)66(52-31-20-16-27-47(52)62(4,5)6)40-34-36-42-50(38-40)65(13,14)59-56(42)44-24-23-25-45-57-43-37-35-41(39-55(43)69-60(57)68(59)58(44)45)67(53-32-21-17-28-48(53)63(7,8)9)54-33-22-18-29-49(54)64(10,11)12/h5-39H,1-4H3;15-39H,1-14H3
InChIKeyKUCCEHBBYHGXGG-UHFFFAOYSA-N
MW1896.45 g/mol
LogP39.26
Rot. Bonds12

About 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine

17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 167609057) has the molecular formula C136H114N6O4 and a molecular weight of 1896.45 g/mol. Its IUPAC name is 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

Compound Name17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
PubChem CID167609057
Molecular FormulaC136H114N6O4
Molecular Weight1896.45 g/mol
Exact Mass1894.89
IUPAC Name17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC(C)(C)c1ccccc1N(c1ccc2c(c1)C(C)(C)c1c-2c2cccc3c4c5ccc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)cc5oc4n1c23)c1ccccc1C(C)(C)C.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cccc4c2oc4cc(N(c5ccc(C)cc5)c5cccc6c5oc5cc7ccccc7cc56)ccc4c23)c2cccc3c2oc2cc4ccccc4cc23)cc1
InChIInChI=1S/C71H47N3O3.C65H67N3O/c1-40-22-26-46(27-23-40)72(59-20-10-16-50-56-34-42-12-5-7-14-44(42)36-61(56)75-68(50)59)48-30-32-52-58(38-48)71(3,4)64-54-18-9-19-55-65(54)74(66(52)64)67-53-33-31-49(39-63(53)77-70(55)67)73(47-28-24-41(2)25-29-47)60-21-11-17-51-57-35-43-13-6-8-15-45(43)37-62(57)76-69(51)60;1-61(2,3)46-26-15-19-30-51(46)66(52-31-20-16-27-47(52)62(4,5)6)40-34-36-42-50(38-40)65(13,14)59-56(42)44-24-23-25-45-57-43-37-35-41(39-55(43)69-60(57)68(59)58(44)45)67(53-32-21-17-28-48(53)63(7,8)9)54-33-22-18-29-49(54)64(10,11)12/h5-39H,1-4H3;15-39H,1-14H3
InChIKeyKUCCEHBBYHGXGG-UHFFFAOYSA-N
XLogP39.26
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001896.45
LogP ≤ 539.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine with MolForge

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Related Compounds

6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
CID 166048724
13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 167598118
6-tert-butyl-N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-phenyldibenzofuran-4-amine
CID 90139827
6-tert-butyl-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-phenyldibenzofuran-4-amine
CID 90140228
4-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-9-amine
CID 176821917
9-N,25-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497473
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362543
5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
CID 139572988
5-tert-butyl-N-[2-(6-tert-butyldibenzofuran-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174315361
N-dibenzofuran-4-yl-12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoreno[1,2-b][1]benzofuran-2-amine
CID 164764699
9-tert-butyl-N-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 174312490
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2,6-dimethylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362024

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The IUPAC name of 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine (CID 167609057) is 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine.
What is the SMILES notation for 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The canonical SMILES for 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine is CC(C)(C)c1ccccc1N(c1ccc2c(c1)C(C)(C)c1c-2c2cccc3c4c5ccc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)cc5oc4n1c23)c1ccccc1C(C)(C)C.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cccc4c2oc4cc(N(c5ccc(C)cc5)c5cccc6c5oc5cc7ccccc7cc56)ccc4c23)c2cccc3c2oc2cc4ccccc4cc23)cc1.
What is the InChIKey of 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The InChIKey is KUCCEHBBYHGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47N3O3.C65H67N3O/c1-40-22-26-46(27-23-40)72(59-20-10-16-50-56-34-42-12-5-7-14-44(42)36-61(56)75-68(50)59)48-30-32-52-58(38-48)71(3,4)64-54-18-9-19-55-65(54)74(66(52)64)67-53-33-31-49(39-63(53)77-70(55)67)73(47-28-24-41(2)25-29-47)60-21-11-17-51-57-35-43-13-6-8-15-45(43)37-62(57)76-69(51)60;1-61(2,3)46-26-15-19-30-51(46)66(52-31-20-16-27-47(52)62(4,5)6)40-34-36-42-50(38-40)65(13,14)59-56(42)44-24-23-25-45-57-43-37-35-41(39-55(43)69-60(57)68(59)58(44)45)67(53-32-21-17-28-48(53)63(7,8)9)54-33-22-18-29-49(54)64(10,11)12/h5-39H,1-4H3;15-39H,1-14H3.
What are the key properties of 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 1896.45 g/mol, XLogP of 39.26, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 167609057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).