8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine

C62H44BN3S — CID 174141792

About 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine

8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine (PubChem CID 174141792) has the molecular formula C62H44BN3S and a molecular weight of 873.93 g/mol. Its IUPAC name is 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine.

Molecular Properties

• Compound Name: 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine
• PubChem CID: 174141792
• Molecular Formula: C62H44BN3S
• Molecular Weight: 873.93 g/mol
• Exact Mass: 873.33
• IUPAC Name: 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine
• SMILES: CCCCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c(cc5c(sc6ccccc65)c42)-c2cccc4c5ccc6ccccc6c5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H44BN3S/c1-2-3-18-40-31-35-55(51(37-40)41-19-7-4-8-20-41)65-56-36-33-45(64(43-22-9-5-10-23-43)44-24-11-6-12-25-44)38-54(56)63-58-52(39-53-47-27-15-16-30-57(47)67-62(53)61(58)65)49-29-17-28-48-50-34-32-42-21-13-14-26-46(42)59(50)66(63)60(48)49/h4-17,19-39H,2-3,18H2,1H3
• InChIKey: GFVVHCIDMMNFCH-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.93
LogP ≤ 5	16.21
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-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine?

The IUPAC name of 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine (CID 174141792) is 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine.

What is the SMILES notation for 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine?

The canonical SMILES for 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine is CCCCc1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c(cc5c(sc6ccccc65)c42)-c2cccc4c5ccc6ccccc6c5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine?

The InChIKey is GFVVHCIDMMNFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44BN3S/c1-2-3-18-40-31-35-55(51(37-40)41-19-7-4-8-20-41)65-56-36-33-45(64(43-22-9-5-10-23-43)44-24-11-6-12-25-44)38-54(56)63-58-52(39-53-47-27-15-16-30-57(47)67-62(53)61(58)65)49-29-17-28-48-50-34-32-42-21-13-14-26-46(42)59(50)66(63)60(48)49/h4-17,19-39H,2-3,18H2,1H3.

What are the key properties of 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine?

8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine has a molecular weight of 873.93 g/mol, XLogP of 16.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine is sourced from PubChem (CID 174141792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).