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

C53H33N3S — CID 147700149

IUPAC1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(n(-c3ccc4c(c3)c3ccccc3n4-c3nccc4c3sc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)c3ccccc23)CC1
InChIInChI=1S/C53H33N3S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)44-29-32(21-24-39(37)44)33-22-26-51-46(30-33)43-27-28-54-53(52(43)57-51)56-49-20-10-7-17-42(49)45-31-34(23-25-50(45)56)55-47-18-8-5-15-40(47)41-16-6-9-19-48(41)55/h1-8,10-18,20-31H,9,19H2
InChIKeyGSRLOAWLMKSURY-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.58
Rot. Bonds3

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

1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 147700149) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
PubChem CID147700149
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(n(-c3ccc4c(c3)c3ccccc3n4-c3nccc4c3sc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)c3ccccc23)CC1
InChIInChI=1S/C53H33N3S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)44-29-32(21-24-39(37)44)33-22-26-51-46(30-33)43-27-28-54-53(52(43)57-51)56-49-20-10-7-17-42(49)45-31-34(23-25-50(45)56)55-47-18-8-5-15-40(47)41-16-6-9-19-48(41)55/h1-8,10-18,20-31H,9,19H2
InChIKeyGSRLOAWLMKSURY-UHFFFAOYSA-N
XLogP14.58
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 59413726
3,9-bis(9-phenylcarbazol-3-yl)carbazole;1,6-di(carbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 159771301
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
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
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479590
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-dimethylanthracen-2-yl]carbazole
CID 88673510
3-[8-(2-methyl-1,2,7,8-tetrahydrocarbazol-9-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163785527
1-carbazol-9-yl-6-[3-(4H-carbazol-9-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 163693581
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822
7-carbazol-9-yl-9,20-dithia-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138640758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine (CID 147700149) is 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine is C1=Cc2c(n(-c3ccc4c(c3)c3ccccc3n4-c3nccc4c3sc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)c3ccccc23)CC1.
What is the InChIKey of 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is GSRLOAWLMKSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-2-13-37-35(11-1)36-12-3-4-14-38(36)44-29-32(21-24-39(37)44)33-22-26-51-46(30-33)43-27-28-54-53(52(43)57-51)56-49-20-10-7-17-42(49)45-31-34(23-25-50(45)56)55-47-18-8-5-15-40(47)41-16-6-9-19-48(41)55/h1-8,10-18,20-31H,9,19H2.
What are the key properties of 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 743.94 g/mol, XLogP of 14.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 147700149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).