35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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

C62H49BN2O — CID 171436664

About 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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 171436664) has the molecular formula C62H49BN2O and a molecular weight of 856.95 g/mol. Its IUPAC name is 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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: 171436664
• Molecular Formula: C62H49BN2O
• Molecular Weight: 856.95 g/mol
• Exact Mass: 856.44
• IUPAC Name: 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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)Oc1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-4
• InChI: InChI=1S/C62H49BN2O/c1-61(2,3)40-33-39(34-41(36-40)62(4,5)6)38-27-30-51-56(35-38)65-55-26-16-11-21-47(55)45-19-9-7-17-43(45)44-18-8-10-20-46(44)50-29-32-57-59(60(50)65)63(51)52-31-28-42(37-58(52)66-57)64-53-24-14-12-22-48(53)49-23-13-15-25-54(49)64/h7-37H,1-6H3/i12D,13D,14D,15D,22D,23D,24D,25D
• InChIKey: CCOIWFASKNGNSV-ACQUCLLSSA-N
• XLogP: 14.51
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.95
LogP ≤ 5	14.51
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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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 171436664) is 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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)Oc1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-4.

What is the InChIKey of 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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 CCOIWFASKNGNSV-ACQUCLLSSA-N. The full InChI is InChI=1S/C62H49BN2O/c1-61(2,3)40-33-39(34-41(36-40)62(4,5)6)38-27-30-51-56(35-38)65-55-26-16-11-21-47(55)45-19-9-7-17-43(45)44-18-8-10-20-46(44)50-29-32-57-59(60(50)65)63(51)52-31-28-42(37-58(52)66-57)64-53-24-14-12-22-48(53)49-23-13-15-25-54(49)64/h7-37H,1-6H3/i12D,13D,14D,15D,22D,23D,24D,25D.

What are the key properties of 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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 856.95 g/mol, XLogP of 14.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-oxa-1-aza-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 171436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).