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

C56H42N2 — CID 170005481

IUPAC3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESCC1=C(c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)ccc54)cc3)ccc2C)C=CCC1
InChIInChI=1S/C56H42N2/c1-37-12-6-7-15-47(37)50-34-42(21-20-38(50)2)41-24-30-46(31-25-41)58-54-19-11-9-17-49(54)52-36-44(27-33-56(52)58)43-26-32-55-51(35-43)48-16-8-10-18-53(48)57(55)45-28-22-40(23-29-45)39-13-4-3-5-14-39/h3-5,7-11,13-36H,6,12H2,1-2H3
InChIKeyZVGIOQPZXRGJKE-UHFFFAOYSA-N
MW742.97 g/mol
LogP15.31
Rot. Bonds6

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

3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 170005481) has the molecular formula C56H42N2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
PubChem CID170005481
Molecular FormulaC56H42N2
Molecular Weight742.97 g/mol
Exact Mass742.33
IUPAC Name3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESCC1=C(c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)ccc54)cc3)ccc2C)C=CCC1
InChIInChI=1S/C56H42N2/c1-37-12-6-7-15-47(37)50-34-42(21-20-38(50)2)41-24-30-46(31-25-41)58-54-19-11-9-17-49(54)52-36-44(27-33-56(52)58)43-26-32-55-51(35-43)48-16-8-10-18-53(48)57(55)45-28-22-40(23-29-45)39-13-4-3-5-14-39/h3-5,7-11,13-36H,6,12H2,1-2H3
InChIKeyZVGIOQPZXRGJKE-UHFFFAOYSA-N
XLogP15.31
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methyl-3-phenylphenyl)-9-phenylcarbazole
CID 123587918
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
9-[4-methyl-3-[2-methyl-5-(2-phenylcarbazol-9-yl)phenyl]phenyl]-2-phenylcarbazole
CID 70879569
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[3-ethenyl-1-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]indol-5-yl]-9-(9H-fluoren-3-yl)carbazole
CID 144619407
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002
3-(4-carbazol-9-ylphenyl)-9-(3-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 159533505
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (CID 170005481) is 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is CC1=C(c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)ccc54)cc3)ccc2C)C=CCC1.
What is the InChIKey of 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is ZVGIOQPZXRGJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2/c1-37-12-6-7-15-47(37)50-34-42(21-20-38(50)2)41-24-30-46(31-25-41)58-54-19-11-9-17-49(54)52-36-44(27-33-56(52)58)43-26-32-55-51(35-43)48-16-8-10-18-53(48)57(55)45-28-22-40(23-29-45)39-13-4-3-5-14-39/h3-5,7-11,13-36H,6,12H2,1-2H3.
What are the key properties of 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 742.97 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 170005481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).