4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

C66H76BN3O — CID 164842409

About 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (PubChem CID 164842409) has the molecular formula C66H76BN3O and a molecular weight of 938.17 g/mol. Its IUPAC name is 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
• PubChem CID: 164842409
• Molecular Formula: C66H76BN3O
• Molecular Weight: 938.17 g/mol
• Exact Mass: 937.61
• IUPAC Name: 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C66H76BN3O/c1-39-32-42(61(6,7)8)33-40(2)57(39)68-51-37-44(69-50-26-24-41(60(3,4)5)34-46(50)63(12)28-18-20-30-65(63,69)14)38-52-56(51)67(48-25-27-54-55(59(48)68)45-22-16-17-23-53(45)71-54)49-36-43(62(9,10)11)35-47-58(49)70(52)66(15)31-21-19-29-64(47,66)13/h16-17,22-27,32-38H,18-21,28-31H2,1-15H3
• InChIKey: XXXBTVDCSPRHHM-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.17
LogP ≤ 5	16.19
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 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The IUPAC name of 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (CID 164842409) is 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.

What is the SMILES notation for 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The canonical SMILES for 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The InChIKey is XXXBTVDCSPRHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76BN3O/c1-39-32-42(61(6,7)8)33-40(2)57(39)68-51-37-44(69-50-26-24-41(60(3,4)5)34-46(50)63(12)28-18-20-30-65(63,69)14)38-52-56(51)67(48-25-27-54-55(59(48)68)45-22-16-17-23-53(45)71-54)49-36-43(62(9,10)11)35-47-58(49)70(52)66(15)31-21-19-29-64(47,66)13/h16-17,22-27,32-38H,18-21,28-31H2,1-15H3.

What are the key properties of 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene has a molecular weight of 938.17 g/mol, XLogP of 16.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is sourced from PubChem (CID 164842409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).