7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole

C49H36N2S — CID 87160689

IUPAC7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole
SMILESC1=CCCC(C2=CC=C(c3cc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)-c4ccccc4CC5)nc4ccccc34)CC2)=C1
InChIInChI=1S/C49H36N2S/c1-2-11-31(12-3-1)32-21-23-34(24-22-32)41-30-47(50-43-19-8-6-15-38(41)43)51-44-27-26-35(29-42(44)48-36-14-5-4-13-33(36)25-28-45(48)51)37-17-10-18-40-39-16-7-9-20-46(39)52-49(37)40/h1-2,4-11,13-21,23,26-27,29-30H,3,12,22,24-25,28H2
InChIKeyYJHVXESDULKEOJ-UHFFFAOYSA-N
MW684.91 g/mol
LogP13.36
Rot. Bonds4

About 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole

7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole (PubChem CID 87160689) has the molecular formula C49H36N2S and a molecular weight of 684.91 g/mol. Its IUPAC name is 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole.

Molecular Properties

Compound Name7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole
PubChem CID87160689
Molecular FormulaC49H36N2S
Molecular Weight684.91 g/mol
Exact Mass684.26
IUPAC Name7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole
SMILESC1=CCCC(C2=CC=C(c3cc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)-c4ccccc4CC5)nc4ccccc34)CC2)=C1
InChIInChI=1S/C49H36N2S/c1-2-11-31(12-3-1)32-21-23-34(24-22-32)41-30-47(50-43-19-8-6-15-38(41)43)51-44-27-26-35(29-42(44)48-36-14-5-4-13-33(36)25-28-45(48)51)37-17-10-18-40-39-16-7-9-20-46(39)52-49(37)40/h1-2,4-11,13-21,23,26-27,29-30H,3,12,22,24-25,28H2
InChIKeyYJHVXESDULKEOJ-UHFFFAOYSA-N
XLogP13.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole with MolForge

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Related Compounds

9-[4-(4-cyclohexa-1,3-dien-1-yl-6,7-dihydroquinazolin-2-yl)naphthalen-1-yl]-6-dibenzothiophen-4-yl-1,2-dihydrocarbazole
CID 66807544
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 91149879
11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513319
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 139421175
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156604
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole
CID 90132153
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
5-cyclohexa-1,5-dien-1-yl-2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 87287270

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole?
The IUPAC name of 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole (CID 87160689) is 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole.
What is the SMILES notation for 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole?
The canonical SMILES for 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole is C1=CCCC(C2=CC=C(c3cc(-n4c5c(c6cc(-c7cccc8c7sc7ccccc78)ccc64)-c4ccccc4CC5)nc4ccccc34)CC2)=C1.
What is the InChIKey of 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole?
The InChIKey is YJHVXESDULKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2S/c1-2-11-31(12-3-1)32-21-23-34(24-22-32)41-30-47(50-43-19-8-6-15-38(41)43)51-44-27-26-35(29-42(44)48-36-14-5-4-13-33(36)25-28-45(48)51)37-17-10-18-40-39-16-7-9-20-46(39)52-49(37)40/h1-2,4-11,13-21,23,26-27,29-30H,3,12,22,24-25,28H2.
What are the key properties of 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole?
7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole has a molecular weight of 684.91 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinolin-2-yl]-10-dibenzothiophen-4-yl-5,6-dihydrobenzo[c]carbazole is sourced from PubChem (CID 87160689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).