14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine

C72H46N2S — CID 130465154

About 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine

14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine (PubChem CID 130465154) has the molecular formula C72H46N2S and a molecular weight of 971.24 g/mol. Its IUPAC name is 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine.

Molecular Properties

• Compound Name: 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
• PubChem CID: 130465154
• Molecular Formula: C72H46N2S
• Molecular Weight: 971.24 g/mol
• Exact Mass: 970.34
• IUPAC Name: 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3N(c3ccccc3)c3ccccc3-4)c3ccc4c(c3)c3ccccc3c3ccccc3c3ccccc3c3cc5c(cc43)sc3ccccc35)cc2)cc1
• InChI: InChI=1S/C72H46N2S/c1-3-19-47(20-4-1)48-35-37-50(38-36-48)73(52-39-41-59-61-29-13-16-32-69(61)74(49-21-5-2-6-22-49)70-33-17-14-30-62(70)65(59)44-52)51-40-42-60-64(43-51)57-27-11-9-25-55(57)53-23-7-8-24-54(53)56-26-10-12-28-58(56)66-45-68-63-31-15-18-34-71(63)75-72(68)46-67(60)66/h1-46H/b55-53-,56-54-,64-57-,66-58-,67-60-
• InChIKey: JKBXYHPXDSIZLY-YQVXWBMFSA-N
• XLogP: 21.20
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.24
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine?

The IUPAC name of 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine (CID 130465154) is 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine.

What is the SMILES notation for 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine?

The canonical SMILES for 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3N(c3ccccc3)c3ccccc3-4)c3ccc4c(c3)c3ccccc3c3ccccc3c3ccccc3c3cc5c(cc43)sc3ccccc35)cc2)cc1.

What is the InChIKey of 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine?

The InChIKey is JKBXYHPXDSIZLY-YQVXWBMFSA-N. The full InChI is InChI=1S/C72H46N2S/c1-3-19-47(20-4-1)48-35-37-50(38-36-48)73(52-39-41-59-61-29-13-16-32-69(61)74(49-21-5-2-6-22-49)70-33-17-14-30-62(70)65(59)44-52)51-40-42-60-64(43-51)57-27-11-9-25-55(57)53-23-7-8-24-54(53)56-26-10-12-28-58(56)66-45-68-63-31-15-18-34-71(63)75-72(68)46-67(60)66/h1-46H/b55-53-,56-54-,64-57-,66-58-,67-60-.

What are the key properties of 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine?

14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine has a molecular weight of 971.24 g/mol, XLogP of 21.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine is sourced from PubChem (CID 130465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).