19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene

C83H94BN3 — CID 167392604

About 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene (PubChem CID 167392604) has the molecular formula C83H94BN3 and a molecular weight of 1144.50 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene
• PubChem CID: 167392604
• Molecular Formula: C83H94BN3
• Molecular Weight: 1144.50 g/mol
• Exact Mass: 1143.75
• IUPAC Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C83H94BN3/c1-51-42-59-61(78(9,10)40-38-76(59,5)6)48-69(51)86-70-49-62-60(77(7,8)39-41-79(62,11)12)46-65(70)84-66-47-63-64(81(15,16)57-31-23-22-30-56(57)80(63,13)14)50-71(66)85(67-35-34-53(75(2,3)4)43-55(67)52-28-20-19-21-29-52)72-44-54(45-73(86)74(72)84)87-68-33-25-24-32-58(68)82(17)36-26-27-37-83(82,87)18/h19-25,28-35,42-50H,26-27,36-41H2,1-18H3
• InChIKey: IIDXIKUZSVIBDY-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.50
LogP ≤ 5	20.45
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-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene?

The IUPAC name of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene (CID 167392604) is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene.

What is the SMILES notation for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc1c53)C(C)(C)c1ccccc1C6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene?

The InChIKey is IIDXIKUZSVIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H94BN3/c1-51-42-59-61(78(9,10)40-38-76(59,5)6)48-69(51)86-70-49-62-60(77(7,8)39-41-79(62,11)12)46-65(70)84-66-47-63-64(81(15,16)57-31-23-22-30-56(57)80(63,13)14)50-71(66)85(67-35-34-53(75(2,3)4)43-55(67)52-28-20-19-21-29-52)72-44-54(45-73(86)74(72)84)87-68-33-25-24-32-58(68)82(17)36-26-27-37-83(82,87)18/h19-25,28-35,42-50H,26-27,36-41H2,1-18H3.

What are the key properties of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene?

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene has a molecular weight of 1144.50 g/mol, XLogP of 20.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(33),18,20,23,25(30),31-dodecaene is sourced from PubChem (CID 167392604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).