N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine

C81H70BN3OS — CID 158537058

About N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine

N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine (PubChem CID 158537058) has the molecular formula C81H70BN3OS and a molecular weight of 1144.35 g/mol. Its IUPAC name is N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine.

Molecular Properties

• Compound Name: N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine
• PubChem CID: 158537058
• Molecular Formula: C81H70BN3OS
• Molecular Weight: 1144.35 g/mol
• Exact Mass: 1143.53
• IUPAC Name: N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4-c4ccccc4)ccc1B3c1cc3c(-c4ccccc4)oc(-c4ccccc4)c3cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C81H70BN3OS/c1-51-45-72-75-73(46-51)85(69-31-22-30-62-61-29-20-21-32-74(61)87-78(62)69)70-48-60(83(58-38-33-55(34-39-58)79(2,3)4)68-44-37-57(81(8,9)10)47-63(68)52-23-14-11-15-24-52)42-43-66(70)82(75)67-49-64-65(50-71(67)84(72)59-40-35-56(36-41-59)80(5,6)7)77(54-27-18-13-19-28-54)86-76(64)53-25-16-12-17-26-53/h11-50H,1-10H3
• InChIKey: GYFKVRQKGHJCHF-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.35
LogP ≤ 5	21.56
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 N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine?

The IUPAC name of N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine (CID 158537058) is N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine.

What is the SMILES notation for N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine?

The canonical SMILES for N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine is Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4-c4ccccc4)ccc1B3c1cc3c(-c4ccccc4)oc(-c4ccccc4)c3cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine?

The InChIKey is GYFKVRQKGHJCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H70BN3OS/c1-51-45-72-75-73(46-51)85(69-31-22-30-62-61-29-20-21-32-74(61)87-78(62)69)70-48-60(83(58-38-33-55(34-39-58)79(2,3)4)68-44-37-57(81(8,9)10)47-63(68)52-23-14-11-15-24-52)42-43-66(70)82(75)67-49-64-65(50-71(67)84(72)59-40-35-56(36-41-59)80(5,6)7)77(54-27-18-13-19-28-54)86-76(64)53-25-16-12-17-26-53/h11-50H,1-10H3.

What are the key properties of N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine?

N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine has a molecular weight of 1144.35 g/mol, XLogP of 21.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,14-bis(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzothiophen-4-yl-11-methyl-18,20-diphenyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17,20,22-decaen-5-amine is sourced from PubChem (CID 158537058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).