2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene

C92H70BN3O — CID 176851306

About 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene

2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene (PubChem CID 176851306) has the molecular formula C92H70BN3O and a molecular weight of 1244.40 g/mol. Its IUPAC name is 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene
• PubChem CID: 176851306
• Molecular Formula: C92H70BN3O
• Molecular Weight: 1244.40 g/mol
• Exact Mass: 1243.56
• IUPAC Name: 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc(-c5ccccc5)c(-c5ccccc5)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4c3c2cc2c4oc3ccccc32)cc1
• InChI: InChI=1S/C92H70BN3O/c1-91(2,3)65-49-45-63(46-50-65)70-40-26-41-71(64-47-51-66(52-48-64)92(4,5)6)87(70)95-82-54-53-67(94-80-42-22-19-35-72(80)73-36-20-23-43-81(73)94)55-78(82)93-79-56-75(61-31-15-9-16-32-61)76(62-33-17-10-18-34-62)57-83(79)96(89-86(93)84(95)58-77-74-37-21-24-44-85(74)97-90(77)89)88-68(59-27-11-7-12-28-59)38-25-39-69(88)60-29-13-8-14-30-60/h7-58H,1-6H3
• InChIKey: ZHHIWIBSGJRURG-UHFFFAOYSA-N
• XLogP: 23.36
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.40
LogP ≤ 5	23.36
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 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The IUPAC name of 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene (CID 176851306) is 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene.

What is the SMILES notation for 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The canonical SMILES for 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc(-c5ccccc5)c(-c5ccccc5)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4c3c2cc2c4oc3ccccc32)cc1.

What is the InChIKey of 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

The InChIKey is ZHHIWIBSGJRURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H70BN3O/c1-91(2,3)65-49-45-63(46-50-65)70-40-26-41-71(64-47-51-66(52-48-64)92(4,5)6)87(70)95-82-54-53-67(94-80-42-22-19-35-72(80)73-36-20-23-43-81(73)94)55-78(82)93-79-56-75(61-31-15-9-16-32-61)76(62-33-17-10-18-34-62)57-83(79)96(89-86(93)84(95)58-77-74-37-21-24-44-85(74)97-90(77)89)88-68(59-27-11-7-12-28-59)38-25-39-69(88)60-29-13-8-14-30-60/h7-58H,1-6H3.

What are the key properties of 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene?

2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene has a molecular weight of 1244.40 g/mol, XLogP of 23.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene is sourced from PubChem (CID 176851306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).