25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

C78H84BN3 — CID 167393498

About 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 167393498) has the molecular formula C78H84BN3 and a molecular weight of 1074.36 g/mol. Its IUPAC name is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 167393498
• Molecular Formula: C78H84BN3
• Molecular Weight: 1074.36 g/mol
• Exact Mass: 1073.68
• IUPAC Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C78H84BN3/c1-46-36-68-70-69(37-46)81(65-43-58-57(38-47(65)2)72(6,7)45-73(58,8)9)67-44-60-59(75(12,13)55-26-20-21-27-56(55)76(60,14)15)42-63(67)79(70)62-32-30-50(82-64-33-28-48(71(3,4)5)39-61(64)77(16)34-22-23-35-78(77,82)17)41-66(62)80(68)49-29-31-54-52(40-49)51-24-18-19-25-53(51)74(54,10)11/h18-21,24-33,36-44H,22-23,34-35,45H2,1-17H3
• InChIKey: WRGVLFNWOIUYCA-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.36
LogP ≤ 5	18.66
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 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (CID 167393498) is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is WRGVLFNWOIUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84BN3/c1-46-36-68-70-69(37-46)81(65-43-58-57(38-47(65)2)72(6,7)45-73(58,8)9)67-44-60-59(75(12,13)55-26-20-21-27-56(55)76(60,14)15)42-63(67)79(70)62-32-30-50(82-64-33-28-48(71(3,4)5)39-61(64)77(16)34-22-23-35-78(77,82)17)41-66(62)80(68)49-29-31-54-52(40-49)51-24-18-19-25-53(51)74(54,10)11/h18-21,24-33,36-44H,22-23,34-35,45H2,1-17H3.

What are the key properties of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 1074.36 g/mol, XLogP of 18.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-(9,9-dimethylfluoren-3-yl)-5,5,12,12,19-pentamethyl-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 167393498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).