8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C86H72BN3OS — CID 165170042

About 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 165170042) has the molecular formula C86H72BN3OS and a molecular weight of 1206.42 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165170042
• Molecular Formula: C86H72BN3OS
• Molecular Weight: 1206.42 g/mol
• Exact Mass: 1205.55
• IUPAC Name: 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2cccc4c2oc2ccccc24)c2cc(-c4ccccc4)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C86H72BN3OS/c1-84(2,3)60-37-42-63(43-38-60)88(73-34-21-19-30-66(73)57-28-17-12-18-29-57)65-46-47-72-75(54-65)90(74-48-41-62(86(7,8)9)53-70(74)69-33-23-32-68-67-31-20-22-35-78(67)91-82(68)69)77-52-59(56-26-15-11-16-27-56)51-76-80(77)87(72)83-81(89(76)64-44-39-61(40-45-64)85(4,5)6)71-50-58(36-49-79(71)92-83)55-24-13-10-14-25-55/h10-54H,1-9H3
• InChIKey: RKHAVGYWTJDYCV-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.42
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 165170042) is 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2cccc4c2oc2ccccc24)c2cc(-c4ccccc4)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is RKHAVGYWTJDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72BN3OS/c1-84(2,3)60-37-42-63(43-38-60)88(73-34-21-19-30-66(73)57-28-17-12-18-29-57)65-46-47-72-75(54-65)90(74-48-41-62(86(7,8)9)53-70(74)69-33-23-32-68-67-31-20-22-35-78(67)91-82(68)69)77-52-59(56-26-15-11-16-27-56)51-76-80(77)87(72)83-81(89(76)64-44-39-61(40-45-64)85(4,5)6)71-50-58(36-49-79(71)92-83)55-24-13-10-14-25-55/h10-54H,1-9H3.

What are the key properties of 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1206.42 g/mol, XLogP of 22.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-N,14-bis(4-tert-butylphenyl)-11,18-diphenyl-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).