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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene

C64H72BN3O — CID 164842428

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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene (PubChem CID 164842428) has the molecular formula C64H72BN3O and a molecular weight of 910.11 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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene
• PubChem CID: 164842428
• Molecular Formula: C64H72BN3O
• Molecular Weight: 910.11 g/mol
• Exact Mass: 909.58
• 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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene
• SMILES: Cc1cc(C)c2c3c1B1c4c(cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCCCC56C)cc4N3C3(C)CCCCC23C)N(c2c(C)cc(C(C)(C)C)cc2C)c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C64H72BN3O/c1-37-31-38(2)54-58-53(37)62(12)28-18-20-30-64(62,14)68(58)49-36-43(67-46-24-23-41(59(5,6)7)34-45(46)61(11)27-17-19-29-63(61,67)13)35-48-55(49)65(54)56-47(25-26-51-52(56)44-21-15-16-22-50(44)69-51)66(48)57-39(3)32-42(33-40(57)4)60(8,9)10/h15-16,21-26,31-36H,17-20,27-30H2,1-14H3
• InChIKey: DWWPGSVWGVZTJL-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.11
LogP ≤ 5	15.51
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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-3,5,7,12-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene (CID 164842428) 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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene is Cc1cc(C)c2c3c1B1c4c(cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCCCC56C)cc4N3C3(C)CCCCC23C)N(c2c(C)cc(C(C)(C)C)cc2C)c2ccc3oc4ccccc4c3c21.

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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene?

The InChIKey is DWWPGSVWGVZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72BN3O/c1-37-31-38(2)54-58-53(37)62(12)28-18-20-30-64(62,14)68(58)49-36-43(67-46-24-23-41(59(5,6)7)34-45(46)61(11)27-17-19-29-63(61,67)13)35-48-55(49)65(54)56-47(25-26-51-52(56)44-21-15-16-22-50(44)69-51)66(48)57-39(3)32-42(33-40(57)4)60(8,9)10/h15-16,21-26,31-36H,17-20,27-30H2,1-14H3.

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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene has a molecular weight of 910.11 g/mol, XLogP of 15.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-tetramethyl-24-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.025,30.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(31),25,27,29-dodecaene is sourced from PubChem (CID 164842428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).