8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C107H109BN4 — CID 177102757

About 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177102757) has the molecular formula C107H109BN4 and a molecular weight of 1461.89 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 177102757
• Molecular Formula: C107H109BN4
• Molecular Weight: 1461.89 g/mol
• Exact Mass: 1460.87
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCC(C)(C)c1cc2c3c(c1)N(c1c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C107H109BN4/c1-22-107(20,21)77-63-96-98-97(64-77)112(100-86(69-37-33-41-73(57-69)103(8,9)10)61-76(106(17,18)19)62-87(100)70-38-34-42-74(58-70)104(11,12)13)95-66-79(110-92-49-29-25-45-82(92)83-46-26-30-50-93(83)110)52-54-89(95)108(98)88-53-51-78(109-90-47-27-23-43-80(90)81-44-24-28-48-91(81)109)65-94(88)111(96)99-84(67-35-31-39-71(55-67)101(2,3)4)59-75(105(14,15)16)60-85(99)68-36-32-40-72(56-68)102(5,6)7/h23-66H,22H2,1-21H3
• InChIKey: CQIDLSCULAIAED-UHFFFAOYSA-N
• XLogP: 28.10
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.89
LogP ≤ 5	28.10
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[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177102757) is 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCC(C)(C)c1cc2c3c(c1)N(c1c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is CQIDLSCULAIAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H109BN4/c1-22-107(20,21)77-63-96-98-97(64-77)112(100-86(69-37-33-41-73(57-69)103(8,9)10)61-76(106(17,18)19)62-87(100)70-38-34-42-74(58-70)104(11,12)13)95-66-79(110-92-49-29-25-45-82(92)83-46-26-30-50-93(83)110)52-54-89(95)108(98)88-53-51-78(109-90-47-27-23-43-80(90)81-44-24-28-48-91(81)109)65-94(88)111(96)99-84(67-35-31-39-71(55-67)101(2,3)4)59-75(105(14,15)16)60-85(99)68-36-32-40-72(56-68)102(5,6)7/h23-66H,22H2,1-21H3.

What are the key properties of 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1461.89 g/mol, XLogP of 28.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-(2-methylbutan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177102757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).