15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

C85H98BN3 — CID 167391158

About 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (PubChem CID 167391158) has the molecular formula C85H98BN3 and a molecular weight of 1172.55 g/mol. Its IUPAC name is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• PubChem CID: 167391158
• Molecular Formula: C85H98BN3
• Molecular Weight: 1172.55 g/mol
• Exact Mass: 1171.79
• IUPAC Name: 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C85H98BN3/c1-53-43-60-63(81(11,12)40-37-78(60,5)6)50-71(53)88-73-52-65-62(80(9,10)39-42-83(65,15)16)49-68(73)86-67-48-61-64(82(13,14)41-38-79(61,7)8)51-72(67)87(69-34-32-57(77(2,3)4)45-59(69)55-29-23-20-24-30-55)74-46-58(47-75(88)76(74)86)89-70-33-31-56(54-27-21-19-22-28-54)44-66(70)84(17)35-25-26-36-85(84,89)18/h19-24,27-34,43-52H,25-26,35-42H2,1-18H3
• InChIKey: ZDWBAWXUAGUGNU-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.55
LogP ≤ 5	21.50
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 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The IUPAC name of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (CID 167391158) is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

What is the SMILES notation for 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The canonical SMILES for 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The InChIKey is ZDWBAWXUAGUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H98BN3/c1-53-43-60-63(81(11,12)40-37-78(60,5)6)50-71(53)88-73-52-65-62(80(9,10)39-42-83(65,15)16)49-68(73)86-67-48-61-64(82(13,14)41-38-79(61,7)8)51-72(67)87(69-34-32-57(77(2,3)4)45-59(69)55-29-23-20-24-30-55)74-46-58(47-75(88)76(74)86)89-70-33-31-56(54-27-21-19-22-28-54)44-66(70)84(17)35-25-26-36-85(84,89)18/h19-24,27-34,43-52H,25-26,35-42H2,1-18H3.

What are the key properties of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene has a molecular weight of 1172.55 g/mol, XLogP of 21.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is sourced from PubChem (CID 167391158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).