9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole

C52H37N3S — CID 144627584

IUPAC9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole
SMILESC1=CCC(C2=Cc3c(sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc34)CC2)C=C1
InChIInChI=1S/C52H37N3S/c1-2-12-34(13-3-1)35-22-26-51-45(30-35)46-33-38(23-27-52(46)56-51)55-49-24-20-36(39-14-4-6-16-41(39)47-18-8-10-28-53-47)31-43(49)44-32-37(21-25-50(44)55)40-15-5-7-17-42(40)48-19-9-11-29-54-48/h1-12,14-21,23-25,27-34H,13,22,26H2
InChIKeyUQZUHILXWPZBNX-UHFFFAOYSA-N
MW735.96 g/mol
LogP13.92
Rot. Bonds6

About 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole

9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole (PubChem CID 144627584) has the molecular formula C52H37N3S and a molecular weight of 735.96 g/mol. Its IUPAC name is 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole.

Molecular Properties

Compound Name9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole
PubChem CID144627584
Molecular FormulaC52H37N3S
Molecular Weight735.96 g/mol
Exact Mass735.27
IUPAC Name9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole
SMILESC1=CCC(C2=Cc3c(sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc34)CC2)C=C1
InChIInChI=1S/C52H37N3S/c1-2-12-34(13-3-1)35-22-26-51-45(30-35)46-33-38(23-27-52(46)56-51)55-49-24-20-36(39-14-4-6-16-41(39)47-18-8-10-28-53-47)31-43(49)44-32-37(21-25-50(44)55)40-15-5-7-17-42(40)48-19-9-11-29-54-48/h1-12,14-21,23-25,27-34H,13,22,26H2
InChIKeyUQZUHILXWPZBNX-UHFFFAOYSA-N
XLogP13.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(7,8-dipyridin-2-yl-3,4-dihydrodibenzothiophen-2-yl)-3-(2-pyridin-2-ylphenyl)carbazole
CID 144738798
3,6-bis(2-pyridin-2-ylphenyl)-9-[8-[3-(2-pyridin-2-ylphenyl)-9H-fluoren-9-yl]dibenzothiophen-2-yl]carbazole
CID 118069043
9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]-3-[2-(2,3-dihydropyridin-2-yl)phenyl]-6-[2-(2,3-dihydropyridin-6-yl)phenyl]carbazole
CID 163554308
9-[6-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-9H-fluoren-3-yl]-3-(3-methyl-6-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 144536448
(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole
CID 145317707
(1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine
CID 163461509
3-(2-pyridin-2-ylphenyl)-9-[7-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-3-yl]carbazole
CID 123136164
5-(9-methylcarbazol-3-yl)-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
CID 58370085
6-[2-[2-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)phenyl]phenyl]-9-phenylpyrido[2,3-b]indole
CID 137467005
5-dibenzofuran-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-dibenzothiophen-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-phenylpyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzothiophen-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[3-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole;5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 157173487
5-[3-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;ethene
CID 144612501
8-(2-pyridin-2-ylphenyl)-5-[6-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]-9H-fluoren-3-yl]pyrido[3,2-b]indole
CID 129259902

Frequently Asked Questions

What is the IUPAC name of 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The IUPAC name of 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole (CID 144627584) is 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole.
What is the SMILES notation for 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The canonical SMILES for 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole is C1=CCC(C2=Cc3c(sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc34)CC2)C=C1.
What is the InChIKey of 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The InChIKey is UQZUHILXWPZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3S/c1-2-12-34(13-3-1)35-22-26-51-45(30-35)46-33-38(23-27-52(46)56-51)55-49-24-20-36(39-14-4-6-16-41(39)47-18-8-10-28-53-47)31-43(49)44-32-37(21-25-50(44)55)40-15-5-7-17-42(40)48-19-9-11-29-54-48/h1-12,14-21,23-25,27-34H,13,22,26H2.
What are the key properties of 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole has a molecular weight of 735.96 g/mol, XLogP of 13.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole is sourced from PubChem (CID 144627584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).