9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole

C52H38N2 — CID 170143175

IUPAC9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
SMILESC1=CCCC(c2cccc(-c3ccc(-n4c5ccccc5c5cc(C6=CCC7C(=C6)c6ccccc6N7c6cccc7ccccc67)ccc54)cc3)c2)=C1
InChIInChI=1S/C52H38N2/c1-2-12-35(13-3-1)38-16-10-17-39(32-38)36-24-28-42(29-25-36)53-49-21-8-6-19-44(49)46-33-40(26-30-51(46)53)41-27-31-52-47(34-41)45-20-7-9-22-50(45)54(52)48-23-11-15-37-14-4-5-18-43(37)48/h1-2,4-12,14-30,32-34,52H,3,13,31H2
InChIKeySQQJCTVMZVLQSN-UHFFFAOYSA-N
MW690.89 g/mol
LogP13.73
Rot. Bonds5

About 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole

9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole (PubChem CID 170143175) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
PubChem CID170143175
Molecular FormulaC52H38N2
Molecular Weight690.89 g/mol
Exact Mass690.30
IUPAC Name9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
SMILESC1=CCCC(c2cccc(-c3ccc(-n4c5ccccc5c5cc(C6=CCC7C(=C6)c6ccccc6N7c6cccc7ccccc67)ccc54)cc3)c2)=C1
InChIInChI=1S/C52H38N2/c1-2-12-35(13-3-1)38-16-10-17-39(32-38)36-24-28-42(29-25-36)53-49-21-8-6-19-44(49)46-33-40(26-30-51(46)53)41-27-31-52-47(34-41)45-20-7-9-22-50(45)54(52)48-23-11-15-37-14-4-5-18-43(37)48/h1-2,4-12,14-30,32-34,52H,3,13,31H2
InChIKeySQQJCTVMZVLQSN-UHFFFAOYSA-N
XLogP13.73
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
CID 169037185
9-[4-(9-phenylfluoren-9-yl)phenyl]-3-[9-(4-phenylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
CID 134407184
3-[6-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9-phenylcarbazole
CID 145218205
8-[9-(3-fluoranthen-3-ylphenyl)carbazol-3-yl]-11-phenyl-10,10a-dihydrobenzo[a]carbazole
CID 145210853
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159733846
3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 163822230
11-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-(4-phenylnaphthalen-2-yl)indolo[3,2-b]carbazole
CID 130184198
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158169511
9-(4-naphthalen-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)carbazole
CID 177074694
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590343
3,6-dinaphthalen-1-yl-9-[3-(9-phenylcarbazol-2-yl)phenyl]carbazole;3,6-diphenyl-9-[3-(9-phenylcarbazol-2-yl)phenyl]carbazole;3,6-diphenyl-9-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]carbazole;9-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]-3,6-diphenylcarbazole
CID 159018635

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole?
The IUPAC name of 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole (CID 170143175) is 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole.
What is the SMILES notation for 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole?
The canonical SMILES for 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole is C1=CCCC(c2cccc(-c3ccc(-n4c5ccccc5c5cc(C6=CCC7C(=C6)c6ccccc6N7c6cccc7ccccc67)ccc54)cc3)c2)=C1.
What is the InChIKey of 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole?
The InChIKey is SQQJCTVMZVLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2/c1-2-12-35(13-3-1)38-16-10-17-39(32-38)36-24-28-42(29-25-36)53-49-21-8-6-19-44(49)46-33-40(26-30-51(46)53)41-27-31-52-47(34-41)45-20-7-9-22-50(45)54(52)48-23-11-15-37-14-4-5-18-43(37)48/h1-2,4-12,14-30,32-34,52H,3,13,31H2.
What are the key properties of 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole?
9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole has a molecular weight of 690.89 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole is sourced from PubChem (CID 170143175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).