8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine

C62H44BN3S — CID 174130122

About 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine

8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine (PubChem CID 174130122) has the molecular formula C62H44BN3S and a molecular weight of 873.93 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine
• PubChem CID: 174130122
• Molecular Formula: C62H44BN3S
• Molecular Weight: 873.93 g/mol
• Exact Mass: 873.33
• IUPAC Name: 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c(cc5c(sc6ccccc65)c42)-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H44BN3S/c1-62(2,3)42-30-32-54(49(36-42)39-18-7-4-8-19-39)65-55-33-31-45(64(43-22-9-5-10-23-43)44-24-11-6-12-25-44)37-53(55)63-58-51(38-52-46-26-15-16-29-57(46)67-61(52)60(58)65)48-28-17-27-47-50-34-40-20-13-14-21-41(40)35-56(50)66(63)59(47)48/h4-38H,1-3H3
• InChIKey: FCZYBRUJVWEBLM-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.93
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine?

The IUPAC name of 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine (CID 174130122) is 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine.

What is the SMILES notation for 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine?

The canonical SMILES for 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine is CC(C)(C)c1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c(cc5c(sc6ccccc65)c42)-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine?

The InChIKey is FCZYBRUJVWEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44BN3S/c1-62(2,3)42-30-32-54(49(36-42)39-18-7-4-8-19-39)65-55-33-31-45(64(43-22-9-5-10-23-43)44-24-11-6-12-25-44)37-53(55)63-58-51(38-52-46-26-15-16-29-57(46)67-61(52)60(58)65)48-28-17-27-47-50-34-40-20-13-14-21-41(40)35-56(50)66(63)59(47)48/h4-38H,1-3H3.

What are the key properties of 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine?

8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine has a molecular weight of 873.93 g/mol, XLogP of 16.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-4-amine is sourced from PubChem (CID 174130122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).