3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine

C128H110BClN6O2 — CID 158239553

About 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine

3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine (PubChem CID 158239553) has the molecular formula C128H110BClN6O2 and a molecular weight of 1810.59 g/mol. Its IUPAC name is 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine.

Molecular Properties

• Compound Name: 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine
• PubChem CID: 158239553
• Molecular Formula: C128H110BClN6O2
• Molecular Weight: 1810.59 g/mol
• Exact Mass: 1808.85
• IUPAC Name: 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc3cocc3cc2N4c2ccccc2)c2cc(-c3ccccc3)ccc2-c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2cccc(N(c3ccccc3)c3cc(C(C)(C)C)cc(N(c4ccccc4)c4ccc5cocc5c4)c3Cl)c2)c2cc(-c3ccccc3)ccc2-c2ccccc2)cc1
• InChI: InChI=1S/C64H54BN3O.C64H56ClN3O/c1-63(2,3)48-28-30-52(31-29-48)66(57-36-45(43-19-11-7-12-20-43)27-33-54(57)44-21-13-8-14-22-44)53-32-34-55-59(40-53)68(51-25-17-10-18-26-51)61-39-49(64(4,5)6)38-60-62(61)65(55)56-35-46-41-69-42-47(46)37-58(56)67(60)50-23-15-9-16-24-50;1-63(2,3)50-32-35-54(36-33-50)66(59-39-47(45-20-11-7-12-21-45)31-37-58(59)46-22-13-8-14-23-46)55-28-19-29-56(42-55)67(52-24-15-9-16-25-52)60-40-51(64(4,5)6)41-61(62(60)65)68(53-26-17-10-18-27-53)57-34-30-48-43-69-44-49(48)38-57/h7-42H,1-6H3;7-44H,1-6H3
• InChIKey: GFJLNDVXVFXKBI-UHFFFAOYSA-N
• XLogP: 35.34
• TPSA: 45.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1810.59
LogP ≤ 5	35.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine?

The IUPAC name of 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine (CID 158239553) is 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine.

What is the SMILES notation for 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine?

The canonical SMILES for 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc3cocc3cc2N4c2ccccc2)c2cc(-c3ccccc3)ccc2-c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2cccc(N(c3ccccc3)c3cc(C(C)(C)C)cc(N(c4ccccc4)c4ccc5cocc5c4)c3Cl)c2)c2cc(-c3ccccc3)ccc2-c2ccccc2)cc1.

What is the InChIKey of 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine?

The InChIKey is GFJLNDVXVFXKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54BN3O.C64H56ClN3O/c1-63(2,3)48-28-30-52(31-29-48)66(57-36-45(43-19-11-7-12-20-43)27-33-54(57)44-21-13-8-14-22-44)53-32-34-55-59(40-53)68(51-25-17-10-18-26-51)61-39-49(64(4,5)6)38-60-62(61)65(55)56-35-46-41-69-42-47(46)37-58(56)67(60)50-23-15-9-16-24-50;1-63(2,3)50-32-35-54(36-33-50)66(59-39-47(45-20-11-7-12-21-45)31-37-58(59)46-22-13-8-14-23-46)55-28-19-29-56(42-55)67(52-24-15-9-16-25-52)60-40-51(64(4,5)6)41-61(62(60)65)68(53-26-17-10-18-27-53)57-34-30-48-43-69-44-49(48)38-57/h7-42H,1-6H3;7-44H,1-6H3.

What are the key properties of 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine?

3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine has a molecular weight of 1810.59 g/mol, XLogP of 35.34, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(2,5-diphenylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;11-tert-butyl-N-(4-tert-butylphenyl)-N-(2,5-diphenylphenyl)-8,14-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(24),10,12,15,17,20,22-decaen-5-amine is sourced from PubChem (CID 158239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).