35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

C74H58BN3 — CID 171436682

About 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (PubChem CID 171436682) has the molecular formula C74H58BN3 and a molecular weight of 1008.16 g/mol. Its IUPAC name is 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• PubChem CID: 171436682
• Molecular Formula: C74H58BN3
• Molecular Weight: 1008.16 g/mol
• Exact Mass: 1007.52
• IUPAC Name: 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(C(C)(C)C)cc1-4
• InChI: InChI=1S/C74H58BN3/c1-73(2,3)49-37-40-62-68(45-49)77-66-36-22-17-31-56(66)54-29-15-13-27-52(54)53-28-14-16-30-55(53)59-39-42-67-70(72(59)77)75(62)63-41-38-51(76-64-34-20-18-32-57(64)58-33-19-21-35-65(58)76)46-69(63)78(67)71-60(47-23-9-7-10-24-47)43-50(74(4,5)6)44-61(71)48-25-11-8-12-26-48/h7-46H,1-6H3/i18D,19D,20D,21D,32D,33D,34D,35D
• InChIKey: UDUXZGFLVOSBKE-VNBGJPKBSA-N
• XLogP: 17.85
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.16
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The IUPAC name of 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (CID 171436682) is 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

What is the SMILES notation for 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The canonical SMILES for 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(C(C)(C)C)cc1-4.

What is the InChIKey of 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The InChIKey is UDUXZGFLVOSBKE-VNBGJPKBSA-N. The full InChI is InChI=1S/C74H58BN3/c1-73(2,3)49-37-40-62-68(45-49)77-66-36-22-17-31-56(66)54-29-15-13-27-52(54)53-28-14-16-30-55(53)59-39-42-67-70(72(59)77)75(62)63-41-38-51(76-64-34-20-18-32-57(64)58-33-19-21-35-65(58)76)46-69(63)78(67)71-60(47-23-9-7-10-24-47)43-50(74(4,5)6)44-61(71)48-25-11-8-12-26-48/h7-46H,1-6H3/i18D,19D,20D,21D,32D,33D,34D,35D.

What are the key properties of 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene has a molecular weight of 1008.16 g/mol, XLogP of 17.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is sourced from PubChem (CID 171436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).