23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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

C64H57N3S — CID 164840313

About 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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 164840313) has the molecular formula C64H57N3S and a molecular weight of 900.25 g/mol. Its IUPAC name is 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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: 164840313
• Molecular Formula: C64H57N3S
• Molecular Weight: 900.25 g/mol
• Exact Mass: 899.43
• IUPAC Name: 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4cc5c(cc4cc23)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4cc(C(C)(C)C)ccc4n5c23)cc1
• InChI: InChI=1S/C64H57N3S/c1-62(2,3)42-20-25-47(26-21-42)65(45-16-12-10-13-17-45)49-29-30-50-53-35-40-34-52-51-31-33-56(66(46-18-14-11-15-19-46)48-27-22-43(23-28-48)63(4,5)6)60-54-38-44(64(7,8)9)24-32-55(54)67(61(51)60)57(52)36-41(40)37-58(53)68-59(50)39-49/h10-39H,1-9H3
• InChIKey: YMUDVBVFZNHQLM-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.25
LogP ≤ 5	19.19
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-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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 164840313) is 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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 CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4cc5c(cc4cc23)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4cc(C(C)(C)C)ccc4n5c23)cc1.

What is the InChIKey of 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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 YMUDVBVFZNHQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N3S/c1-62(2,3)42-20-25-47(26-21-42)65(45-16-12-10-13-17-45)49-29-30-50-53-35-40-34-52-51-31-33-56(66(46-18-14-11-15-19-46)48-27-22-43(23-28-48)63(4,5)6)60-54-38-44(64(7,8)9)24-32-55(54)67(61(51)60)57(52)36-41(40)37-58(53)68-59(50)39-49/h10-39H,1-9H3.

What are the key properties of 23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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-tert-butylphenyl)-10-N,27-N-diphenyl-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 900.25 g/mol, XLogP of 19.19, 6 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-tert-butylphenyl)-10-N,27-N-diphenyl-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 164840313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).