2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C54H39N3 — CID 144956732

IUPAC2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)cc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)c2)n1
InChIInChI=1S/C54H39N3/c1-36-15-8-9-22-44(36)50-34-41(37-16-4-2-5-17-37)33-49(55-50)40-18-14-21-43(31-40)57-52-26-13-11-24-46(52)48-32-38(28-30-53(48)57)39-27-29-47-45-23-10-12-25-51(45)56(54(47)35-39)42-19-6-3-7-20-42/h2-14,16-36H,15H2,1H3
InChIKeyWSETZZGAOLBPRM-UHFFFAOYSA-N
MW729.93 g/mol
LogP14.26
Rot. Bonds6

About 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole

2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 144956732) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID144956732
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)cc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)c2)n1
InChIInChI=1S/C54H39N3/c1-36-15-8-9-22-44(36)50-34-41(37-16-4-2-5-17-37)33-49(55-50)40-18-14-21-43(31-40)57-52-26-13-11-24-46(52)48-32-38(28-30-53(48)57)39-27-29-47-45-23-10-12-25-51(45)56(54(47)35-39)42-19-6-3-7-20-42/h2-14,16-36H,15H2,1H3
InChIKeyWSETZZGAOLBPRM-UHFFFAOYSA-N
XLogP14.26
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[9-[4-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118476390
2-[3-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149380
3-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 161437197
2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 58511300
2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole;2-[9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 158322806
2-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 159883795
2-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162164191
2-phenyl-9-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole;3-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165078172
3-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazole;[4-[2-[9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]-trimethylsilane;2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole;2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-[9-[3-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 158934272
3-[9-[4-[2,6-bis[3-[2-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-2-yl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 126630464
5-(3-phenylphenyl)-7-[4-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]phenyl]indolo[2,3-b]carbazole
CID 155241176
3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole
CID 118509091

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 144956732) is 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole is CC1CC=CC=C1c1cc(-c2ccccc2)cc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)c2)n1.
What is the InChIKey of 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is WSETZZGAOLBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-36-15-8-9-22-44(36)50-34-41(37-16-4-2-5-17-37)33-49(55-50)40-18-14-21-43(31-40)57-52-26-13-11-24-46(52)48-32-38(28-30-53(48)57)39-27-29-47-45-23-10-12-25-51(45)56(54(47)35-39)42-19-6-3-7-20-42/h2-14,16-36H,15H2,1H3.
What are the key properties of 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 729.93 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 144956732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).