25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene

C83H96BN3 — CID 167391852

About 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene

25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene (PubChem CID 167391852) has the molecular formula C83H96BN3 and a molecular weight of 1146.51 g/mol. Its IUPAC name is 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 167391852
• Molecular Formula: C83H96BN3
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1145.77
• IUPAC Name: 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)c1ccccc1C5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C83H96BN3/c1-51-42-60-61(79(13,14)41-40-78(60,11)12)49-69(51)86-70-45-55(77(8,9)10)32-35-65(70)84-66-48-62-63(81(17,18)59-31-25-24-30-58(59)80(62,15)16)50-71(66)85(67-36-33-53(75(2,3)4)43-57(67)52-28-22-21-23-29-52)72-46-56(47-73(86)74(72)84)87-68-37-34-54(76(5,6)7)44-64(68)82(19)38-26-27-39-83(82,87)20/h21-25,28-37,42-50H,26-27,38-41H2,1-20H3
• InChIKey: XESFUZQHELJRDP-UHFFFAOYSA-N
• XLogP: 20.69
• 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	1146.51
LogP ≤ 5	20.69
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 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene (CID 167391852) is 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)c1ccccc1C5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene?

The InChIKey is XESFUZQHELJRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96BN3/c1-51-42-60-61(79(13,14)41-40-78(60,11)12)49-69(51)86-70-45-55(77(8,9)10)32-35-65(70)84-66-48-62-63(81(17,18)59-31-25-24-30-58(59)80(62,15)16)50-71(66)85(67-36-33-53(75(2,3)4)43-57(67)52-28-22-21-23-29-52)72-46-56(47-73(86)74(72)84)87-68-37-34-54(76(5,6)7)44-64(68)82(19)38-26-27-39-83(82,87)20/h21-25,28-37,42-50H,26-27,38-41H2,1-20H3.

What are the key properties of 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene?

25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene has a molecular weight of 1146.51 g/mol, XLogP of 20.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-19-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 167391852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).