16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene

C76H80BN3S — CID 164842290

About 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene (PubChem CID 164842290) has the molecular formula C76H80BN3S and a molecular weight of 1078.38 g/mol. Its IUPAC name is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene.

Molecular Properties

• Compound Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene
• PubChem CID: 164842290
• Molecular Formula: C76H80BN3S
• Molecular Weight: 1078.38 g/mol
• Exact Mass: 1077.62
• IUPAC Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4sc5ccc(C(C)(C)C)cc5c4cc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc2c43)C2(C)CCCCC52C)c(-c2ccccc2)c1
• InChI: InChI=1S/C76H80BN3S/c1-70(2,3)50-29-32-61(54(39-50)48-26-18-15-19-27-48)78-63-46-67-56(55-40-51(71(4,5)6)30-33-66(55)81-67)45-59(63)77-60-42-52(72(7,8)9)41-58-69(60)80(76(13)37-23-21-35-74(58,76)11)65-44-53(43-64(78)68(65)77)79-62-31-28-49(47-24-16-14-17-25-47)38-57(62)73(10)34-20-22-36-75(73,79)12/h14-19,24-33,38-46H,20-23,34-37H2,1-13H3
• InChIKey: BESABOPNCOAGHT-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.38
LogP ≤ 5	19.38
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 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene?

The IUPAC name of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene (CID 164842290) is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene.

What is the SMILES notation for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene?

The canonical SMILES for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene is CC(C)(C)c1ccc(N2c3cc4sc5ccc(C(C)(C)C)cc5c4cc3B3c4cc(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc2c43)C2(C)CCCCC52C)c(-c2ccccc2)c1.

What is the InChIKey of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene?

The InChIKey is BESABOPNCOAGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80BN3S/c1-70(2,3)50-29-32-61(54(39-50)48-26-18-15-19-27-48)78-63-46-67-56(55-40-51(71(4,5)6)30-33-66(55)81-67)45-59(63)77-60-42-52(72(7,8)9)41-58-69(60)80(76(13)37-23-21-35-74(58,76)11)65-44-53(43-64(78)68(65)77)79-62-31-28-49(47-24-16-14-17-25-47)38-57(62)73(10)34-20-22-36-75(73,79)12/h14-19,24-33,38-46H,20-23,34-37H2,1-13H3.

What are the key properties of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene?

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene has a molecular weight of 1078.38 g/mol, XLogP of 19.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,27-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-23-thia-13,19-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),14,16,18(33),20,22(30),24(29),25,27,31-dodecaene is sourced from PubChem (CID 164842290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).