16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene

C67H78BN3 — CID 164841920

About 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene

16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene (PubChem CID 164841920) has the molecular formula C67H78BN3 and a molecular weight of 936.19 g/mol. Its IUPAC name is 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene.

Molecular Properties

• Compound Name: 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene
• PubChem CID: 164841920
• Molecular Formula: C67H78BN3
• Molecular Weight: 936.19 g/mol
• Exact Mass: 935.63
• IUPAC Name: 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene
• SMILES: Cc1cc(C)c2c3c1B1c4cc5c(cc4N(c4c(C)cc(C(C)(C)C)cc4C)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc(c41)N3C1(C)CCCCC21C)C(C)(C)c1ccccc1-5
• InChI: InChI=1S/C67H78BN3/c1-39-31-40(2)57-60-56(39)65(14)28-20-22-30-67(65,16)71(60)55-36-45(70-52-26-25-43(61(5,6)7)34-50(52)64(13)27-19-21-29-66(64,70)15)35-54-58(55)68(57)51-37-47-46-23-17-18-24-48(46)63(11,12)49(47)38-53(51)69(54)59-41(3)32-44(33-42(59)4)62(8,9)10/h17-18,23-26,31-38H,19-22,27-30H2,1-16H3
• InChIKey: XYOKXCJBWAXJCM-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.19
LogP ≤ 5	15.92
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 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene?

The IUPAC name of 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene (CID 164841920) is 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene.

What is the SMILES notation for 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene?

The canonical SMILES for 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene is Cc1cc(C)c2c3c1B1c4cc5c(cc4N(c4c(C)cc(C(C)(C)C)cc4C)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc(c41)N3C1(C)CCCCC21C)C(C)(C)c1ccccc1-5.

What is the InChIKey of 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene?

The InChIKey is XYOKXCJBWAXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H78BN3/c1-39-31-40(2)57-60-56(39)65(14)28-20-22-30-67(65,16)71(60)55-36-45(70-52-26-25-43(61(5,6)7)34-50(52)64(13)27-19-21-29-66(64,70)15)35-54-58(55)68(57)51-37-47-46-23-17-18-24-48(46)63(11,12)49(47)38-53(51)69(54)59-41(3)32-44(33-42(59)4)62(8,9)10/h17-18,23-26,31-38H,19-22,27-30H2,1-16H3.

What are the key properties of 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene?

16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene has a molecular weight of 936.19 g/mol, XLogP of 15.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12,23,23-hexamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20,22(30),24,26,28,31-dodecaene is sourced from PubChem (CID 164841920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).