6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile

C49H27N3S2 — CID 90194308

IUPAC6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
SMILESN#Cc1cccc2c1sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C49H27N3S2/c50-28-31-10-7-14-36-37-16-9-20-45(49(37)54-47(31)36)52-41-18-5-2-12-33(41)39-27-30(23-25-43(39)52)29-22-24-42-38(26-29)32-11-1-4-17-40(32)51(42)44-19-8-15-35-34-13-3-6-21-46(34)53-48(35)44/h1-27H
InChIKeyCXEMTNLNEPHECX-UHFFFAOYSA-N
MW721.91 g/mol
LogP14.16
Rot. Bonds3

About 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile

6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile (PubChem CID 90194308) has the molecular formula C49H27N3S2 and a molecular weight of 721.91 g/mol. Its IUPAC name is 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
PubChem CID90194308
Molecular FormulaC49H27N3S2
Molecular Weight721.91 g/mol
Exact Mass721.16
IUPAC Name6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
SMILESN#Cc1cccc2c1sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C49H27N3S2/c50-28-31-10-7-14-36-37-16-9-20-45(49(37)54-47(31)36)52-41-18-5-2-12-33(41)39-27-30(23-25-43(39)52)29-22-24-42-38(26-29)32-11-1-4-17-40(32)51(42)44-19-8-15-35-34-13-3-6-21-46(34)53-48(35)44/h1-27H
InChIKeyCXEMTNLNEPHECX-UHFFFAOYSA-N
XLogP14.16
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
CID 148734758
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
3,9-bis(9-phenylcarbazol-3-yl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 164996360
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479590
3-(9H-carbazol-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 118534268

Frequently Asked Questions

What is the IUPAC name of 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile?
The IUPAC name of 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile (CID 90194308) is 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile?
The canonical SMILES for 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile is N#Cc1cccc2c1sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12.
What is the InChIKey of 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile?
The InChIKey is CXEMTNLNEPHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3S2/c50-28-31-10-7-14-36-37-16-9-20-45(49(37)54-47(31)36)52-41-18-5-2-12-33(41)39-27-30(23-25-43(39)52)29-22-24-42-38(26-29)32-11-1-4-17-40(32)51(42)44-19-8-15-35-34-13-3-6-21-46(34)53-48(35)44/h1-27H.
What are the key properties of 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile?
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile has a molecular weight of 721.91 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 90194308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).