8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C102H99BN4 — CID 177115221

About 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 177115221) has the molecular formula C102H99BN4 and a molecular weight of 1391.75 g/mol. Its IUPAC name is 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 177115221
• Molecular Formula: C102H99BN4
• Molecular Weight: 1391.75 g/mol
• Exact Mass: 1390.80
• IUPAC Name: 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c87)ccc6N(c6ccccc6-c6ccccc6C(C)(C)C)c6cccc(c64)N5c4ccccc4-c4ccccc4C(C)(C)C)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C102H99BN4/c1-97(2,3)66-56-64(57-67(60-66)98(4,5)6)72-40-31-42-80-78-38-23-27-46-86(78)104(95(72)80)70-52-54-90-84(62-70)103-85-63-71(105-87-47-28-24-39-79(87)81-43-32-41-73(96(81)105)65-58-68(99(7,8)9)61-69(59-65)100(10,11)12)53-55-91(85)107(89-49-30-22-37-77(89)75-35-20-26-45-83(75)102(16,17)18)93-51-33-50-92(94(93)103)106(90)88-48-29-21-36-76(88)74-34-19-25-44-82(74)101(13,14)15/h19-63H,1-18H3
• InChIKey: KRZIBKNFCUGCIV-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.75
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 177115221) is 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c87)ccc6N(c6ccccc6-c6ccccc6C(C)(C)C)c6cccc(c64)N5c4ccccc4-c4ccccc4C(C)(C)C)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is KRZIBKNFCUGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H99BN4/c1-97(2,3)66-56-64(57-67(60-66)98(4,5)6)72-40-31-42-80-78-38-23-27-46-86(78)104(95(72)80)70-52-54-90-84(62-70)103-85-63-71(105-87-47-28-24-39-79(87)81-43-32-41-73(96(81)105)65-58-68(99(7,8)9)61-69(59-65)100(10,11)12)53-55-91(85)107(89-49-30-22-37-77(89)75-35-20-26-45-83(75)102(16,17)18)93-51-33-50-92(94(93)103)106(90)88-48-29-21-36-76(88)74-34-19-25-44-82(74)101(13,14)15/h19-63H,1-18H3.

What are the key properties of 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1391.75 g/mol, XLogP of 26.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(2-tert-butylphenyl)phenyl]-4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177115221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).