19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

C88H90BN3 — CID 167393384

About 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (PubChem CID 167393384) has the molecular formula C88H90BN3 and a molecular weight of 1200.52 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• PubChem CID: 167393384
• Molecular Formula: C88H90BN3
• Molecular Weight: 1200.52 g/mol
• Exact Mass: 1199.72
• IUPAC Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc2c53)C(C)(C)c2ccccc2C6(C)C)CCCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C88H90BN3/c1-82(2,3)61-39-42-74(64(49-61)57-31-20-16-21-32-57)90-77-54-68-60(35-28-44-84(68,7)8)48-72(77)89-73-53-69-70(86(11,12)67-37-25-24-36-66(67)85(69,9)10)55-78(73)91(75-43-40-62(83(4,5)6)50-65(75)58-33-22-17-23-34-58)80-52-63(51-79(90)81(80)89)92-76-41-38-59(56-29-18-15-19-30-56)47-71(76)87(13)45-26-27-46-88(87,92)14/h15-25,29-34,36-43,47-55H,26-28,35,44-46H2,1-14H3
• InChIKey: VVLMVEVDJMJPLB-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.52
LogP ≤ 5	21.69
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 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The IUPAC name of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (CID 167393384) is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

What is the SMILES notation for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc2c53)C(C)(C)c2ccccc2C6(C)C)CCCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The InChIKey is VVLMVEVDJMJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H90BN3/c1-82(2,3)61-39-42-74(64(49-61)57-31-20-16-21-32-57)90-77-54-68-60(35-28-44-84(68,7)8)48-72(77)89-73-53-69-70(86(11,12)67-37-25-24-36-66(67)85(69,9)10)55-78(73)91(75-43-40-62(83(4,5)6)50-65(75)58-33-22-17-23-34-58)80-52-63(51-79(90)81(80)89)92-76-41-38-59(56-29-18-15-19-30-56)47-71(76)87(13)45-26-27-46-88(87,92)14/h15-25,29-34,36-43,47-55H,26-28,35,44-46H2,1-14H3.

What are the key properties of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene has a molecular weight of 1200.52 g/mol, XLogP of 21.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26-hexamethyl-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is sourced from PubChem (CID 167393384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).