N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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

C76H69BN4 — CID 171468845

About N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 171468845) has the molecular formula C76H69BN4 and a molecular weight of 1054.26 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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: 171468845
• Molecular Formula: C76H69BN4
• Molecular Weight: 1054.26 g/mol
• Exact Mass: 1053.59
• IUPAC Name: N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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: [2H]c1c([2H])c([2H])c(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc5c(cc43)C(C)(C)c3cc(C)cc4c3B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C76H69BN4/c1-46-36-62-71-70(37-46)81-68-34-31-48(74(5,6)7)39-57(68)60-40-49(75(8,9)10)41-64(72(60)81)77(71)63-44-59-56-38-47(73(2,3)4)30-33-66(56)80(69(59)45-61(63)76(62,11)12)53-27-21-26-52(42-53)78(50-22-15-13-16-23-50)54-32-35-67-58(43-54)55-28-19-20-29-65(55)79(67)51-24-17-14-18-25-51/h13-45H,1-12H3/i13D,15D,16D,22D,23D
• InChIKey: GJBYIWVFBACEKU-XXFOEQCMSA-N
• XLogP: 18.12
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.26
LogP ≤ 5	18.12
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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 171468845) is N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 [2H]c1c([2H])c([2H])c(N(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc5c(cc43)C(C)(C)c3cc(C)cc4c3B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 GJBYIWVFBACEKU-XXFOEQCMSA-N. The full InChI is InChI=1S/C76H69BN4/c1-46-36-62-71-70(37-46)81-68-34-31-48(74(5,6)7)39-57(68)60-40-49(75(8,9)10)41-64(72(60)81)77(71)63-44-59-56-38-47(73(2,3)4)30-33-66(56)80(69(59)45-61(63)76(62,11)12)53-27-21-26-52(42-53)78(50-22-15-13-16-23-50)54-32-35-67-58(43-54)55-28-19-20-29-65(55)79(67)51-24-17-14-18-25-51/h13-45H,1-12H3/i13D,15D,16D,22D,23D.

What are the key properties of N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 1054.26 g/mol, XLogP of 18.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-N-[3-(4,9,27-tritert-butyl-16,19,19-trimethyl-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 171468845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).