23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine

C68H49N3S — CID 164840338

About 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine

23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine (PubChem CID 164840338) has the molecular formula C68H49N3S and a molecular weight of 944.25 g/mol. Its IUPAC name is 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine.

Molecular Properties

• Compound Name: 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
• PubChem CID: 164840338
• Molecular Formula: C68H49N3S
• Molecular Weight: 944.25 g/mol
• Exact Mass: 943.39
• IUPAC Name: 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
• SMILES: [2H]c1ccc(-c2ccc(N(c3ccc([2H])cc3)c3ccc4c(c3)sc3cc5cc6c(cc5cc34)c3ccc(N(c4ccc([2H])cc4)c4ccc(-c5ccc([2H])cc5)cc4)c4c5cc(C(C)(C)C)ccc5n6c34)cc2)cc1
• InChI: InChI=1S/C68H49N3S/c1-68(2,3)50-28-36-61-60(42-50)66-62(70(52-22-14-7-15-23-52)54-31-26-47(27-32-54)45-18-10-5-11-19-45)37-35-57-58-38-48-39-59-56-34-33-55(43-65(56)72-64(59)41-49(48)40-63(58)71(61)67(57)66)69(51-20-12-6-13-21-51)53-29-24-46(25-30-53)44-16-8-4-9-17-44/h4-43H,1-3H3/i4D,5D,6D,7D
• InChIKey: WKXATZBWHXUSPS-UGWFXTGHSA-N
• XLogP: 19.93
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.25
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine?

The IUPAC name of 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine (CID 164840338) is 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine.

What is the SMILES notation for 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine?

The canonical SMILES for 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine is [2H]c1ccc(-c2ccc(N(c3ccc([2H])cc3)c3ccc4c(c3)sc3cc5cc6c(cc5cc34)c3ccc(N(c4ccc([2H])cc4)c4ccc(-c5ccc([2H])cc5)cc4)c4c5cc(C(C)(C)C)ccc5n6c34)cc2)cc1.

What is the InChIKey of 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine?

The InChIKey is WKXATZBWHXUSPS-UGWFXTGHSA-N. The full InChI is InChI=1S/C68H49N3S/c1-68(2,3)50-28-36-61-60(42-50)66-62(70(52-22-14-7-15-23-52)54-31-26-47(27-32-54)45-18-10-5-11-19-45)37-35-57-58-38-48-39-59-56-34-33-55(43-65(56)72-64(59)41-49(48)40-63(58)71(61)67(57)66)69(51-20-12-6-13-21-51)53-29-24-46(25-30-53)44-16-8-4-9-17-44/h4-43H,1-3H3/i4D,5D,6D,7D.

What are the key properties of 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine?

23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine has a molecular weight of 944.25 g/mol, XLogP of 19.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine is sourced from PubChem (CID 164840338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).