N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine

C83H83BN4 — CID 171468851

About N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine

N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine (PubChem CID 171468851) has the molecular formula C83H83BN4 and a molecular weight of 1147.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine
• PubChem CID: 171468851
• Molecular Formula: C83H83BN4
• Molecular Weight: 1147.42 g/mol
• Exact Mass: 1146.67
• IUPAC Name: N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine
• SMILES: CC(C)(C)c1ccc(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc5c(cc43)C(C)(C)c3cc(C(C)(C)C)cc4c3B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C83H83BN4/c1-78(2,3)50-30-34-56(35-31-50)85(59-36-39-72-63(47-59)60-28-21-22-29-70(60)86(72)55-24-19-18-20-25-55)57-26-23-27-58(46-57)87-71-37-32-51(79(4,5)6)40-61(71)64-48-68-66(49-74(64)87)83(16,17)67-43-54(82(13,14)15)45-75-76(67)84(68)69-44-53(81(10,11)12)42-65-62-41-52(80(7,8)9)33-38-73(62)88(75)77(65)69/h18-49H,1-17H3
• InChIKey: DFCHEOXRVAPKRX-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.42
LogP ≤ 5	20.40
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 N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine?

The IUPAC name of N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine (CID 171468851) is N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine is CC(C)(C)c1ccc(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc5c(cc43)C(C)(C)c3cc(C(C)(C)C)cc4c3B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine?

The InChIKey is DFCHEOXRVAPKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H83BN4/c1-78(2,3)50-30-34-56(35-31-50)85(59-36-39-72-63(47-59)60-28-21-22-29-70(60)86(72)55-24-19-18-20-25-55)57-26-23-27-58(46-57)87-71-37-32-51(79(4,5)6)40-61(71)64-48-68-66(49-74(64)87)83(16,17)67-43-54(82(13,14)15)45-75-76(67)84(68)69-44-53(81(10,11)12)42-65-62-41-52(80(7,8)9)33-38-73(62)88(75)77(65)69/h18-49H,1-17H3.

What are the key properties of N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine?

N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine has a molecular weight of 1147.42 g/mol, XLogP of 20.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 171468851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).