16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

C63H66BN3S — CID 164770355

About 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene

16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (PubChem CID 164770355) has the molecular formula C63H66BN3S and a molecular weight of 908.12 g/mol. Its IUPAC name is 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

Molecular Properties

• Compound Name: 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• PubChem CID: 164770355
• Molecular Formula: C63H66BN3S
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.51
• IUPAC Name: 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1-c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4sc5ccccc5c4n-3c12
• InChI: InChI=1S/C63H66BN3S/c1-37-30-39(58(2,3)4)24-25-42(37)38-31-46-56-47(32-38)64-48-34-40(59(5,6)7)33-44-54(48)65(55-43-20-12-15-23-52(43)68-57(44)55)50-35-41(36-51(53(50)64)67(56)63(11)29-19-17-27-61(46,63)9)66-49-22-14-13-21-45(49)60(8)26-16-18-28-62(60,66)10/h12-15,20-25,30-36H,16-19,26-29H2,1-11H3
• InChIKey: DORSOWIITWOXOB-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	15.20
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-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The IUPAC name of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene (CID 164770355) is 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene.

What is the SMILES notation for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The canonical SMILES for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is Cc1cc(C(C)(C)C)ccc1-c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4sc5ccccc5c4n-3c12.

What is the InChIKey of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

The InChIKey is DORSOWIITWOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66BN3S/c1-37-30-39(58(2,3)4)24-25-42(37)38-31-46-56-47(32-38)64-48-34-40(59(5,6)7)33-44-54(48)65(55-43-20-12-15-23-52(43)68-57(44)55)50-35-41(36-51(53(50)64)67(56)63(11)29-19-17-27-61(46,63)9)66-49-22-14-13-21-45(49)60(8)26-16-18-28-62(60,66)10/h12-15,20-25,30-36H,16-19,26-29H2,1-11H3.

What are the key properties of 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene?

16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene has a molecular weight of 908.12 g/mol, XLogP of 15.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-31-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaene is sourced from PubChem (CID 164770355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).