9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole

C60H42N2 — CID 143103822

IUPAC9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C60H42N2/c1-2-13-41(14-3-1)42-25-27-43(28-26-42)46-15-12-16-47(39-46)48-33-38-51(44-29-34-49(35-30-44)61-57-21-8-4-17-52(57)53-18-5-9-22-58(53)61)56(40-48)45-31-36-50(37-32-45)62-59-23-10-6-19-54(59)55-20-7-11-24-60(55)62/h1-34,36-40,49H,35H2
InChIKeyGMJIZUNEQITMOD-UHFFFAOYSA-N
MW791.01 g/mol
LogP16.14
Rot. Bonds7

About 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole

9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole (PubChem CID 143103822) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
PubChem CID143103822
Molecular FormulaC60H42N2
Molecular Weight791.01 g/mol
Exact Mass790.33
IUPAC Name9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
SMILESC1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C60H42N2/c1-2-13-41(14-3-1)42-25-27-43(28-26-42)46-15-12-16-47(39-46)48-33-38-51(44-29-34-49(35-30-44)61-57-21-8-4-17-52(57)53-18-5-9-22-58(53)61)56(40-48)45-31-36-50(37-32-45)62-59-23-10-6-19-54(59)55-20-7-11-24-60(55)62/h1-34,36-40,49H,35H2
InChIKeyGMJIZUNEQITMOD-UHFFFAOYSA-N
XLogP16.14
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
9-[4-[2-(4-carbazol-9-ylphenyl)-4-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943813
9-[4-[4-(4-carbazol-9-ylphenyl)-2-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58879507
11-[4-(3-fluoranthen-8-ylphenyl)cyclohexa-2,4-dien-1-yl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 145210834
9-[4-[2-(4-carbazol-9-ylphenyl)-4-(2,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 58943802
9-[4-[3-(4-carbazol-9-ylphenyl)-4-(2,4,5-triphenylphenyl)phenyl]phenyl]carbazole
CID 58943753
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 166859669
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
9-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 118595106
9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 159046230
2-[9-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 144884764
3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole (CID 143103822) is 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole is C1=CC(n2c3ccccc3c3ccccc32)CC=C1c1ccc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The InChIKey is GMJIZUNEQITMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-2-13-41(14-3-1)42-25-27-43(28-26-42)46-15-12-16-47(39-46)48-33-38-51(44-29-34-49(35-30-44)61-57-21-8-4-17-52(57)53-18-5-9-22-58(53)61)56(40-48)45-31-36-50(37-32-45)62-59-23-10-6-19-54(59)55-20-7-11-24-60(55)62/h1-34,36-40,49H,35H2.
What are the key properties of 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole has a molecular weight of 791.01 g/mol, XLogP of 16.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 143103822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).