3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C53H34N2S — CID 91149879

IUPAC3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESC1=CCCC(c2nc(-n3c4ccccc4c4ccccc43)cc3c2sc2ccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cc23)=C1
InChIInChI=1S/C53H34N2S/c1-2-13-33(14-3-1)52-53-47(32-51(54-52)55-48-23-10-8-21-43(48)44-22-9-11-24-49(44)55)46-31-37(26-28-50(46)56-53)35-16-12-15-34(29-35)36-25-27-42-40-19-5-4-17-38(40)39-18-6-7-20-41(39)45(42)30-36/h1-2,4-13,15-32H,3,14H2
InChIKeyHNQGWSZTSCYYQP-UHFFFAOYSA-N
MW730.94 g/mol
LogP15.07
Rot. Bonds4

About 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 91149879) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID91149879
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESC1=CCCC(c2nc(-n3c4ccccc4c4ccccc43)cc3c2sc2ccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cc23)=C1
InChIInChI=1S/C53H34N2S/c1-2-13-33(14-3-1)52-53-47(32-51(54-52)55-48-23-10-8-21-43(48)44-22-9-11-24-49(44)55)46-31-37(26-28-50(46)56-53)35-16-12-15-34(29-35)36-25-27-42-40-19-5-4-17-38(40)39-18-6-7-20-41(39)45(42)30-36/h1-2,4-13,15-32H,3,14H2
InChIKeyHNQGWSZTSCYYQP-UHFFFAOYSA-N
XLogP15.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 158166610
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
6-(3-carbazol-9-ylcarbazol-9-yl)-1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;6-(3-carbazol-9-ylcarbazol-9-yl)-1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;6-carbazol-9-yl-1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 160839103
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
2-(3-dibenzothiophen-4-ylphenyl)-9-[4-phenyl-6-[3-[6-(3-triphenylen-2-ylphenyl)dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 145097430
3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 59413753
2-phenyl-9-[4-phenyl-6-[3-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155329843
9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole
CID 142364398
5-(8-triphenylen-2-yldibenzothiophen-4-yl)phenanthridin-6-one
CID 146311331
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
9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 166952583
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
CID 154955078

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 91149879) is 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is C1=CCCC(c2nc(-n3c4ccccc4c4ccccc43)cc3c2sc2ccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cc23)=C1.
What is the InChIKey of 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is HNQGWSZTSCYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-2-13-33(14-3-1)52-53-47(32-51(54-52)55-48-23-10-8-21-43(48)44-22-9-11-24-49(44)55)46-31-37(26-28-50(46)56-53)35-16-12-15-34(29-35)36-25-27-42-40-19-5-4-17-38(40)39-18-6-7-20-41(39)45(42)30-36/h1-2,4-13,15-32H,3,14H2.
What are the key properties of 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?
3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 730.94 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-1-cyclohexa-1,3-dien-1-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 91149879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).