1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile

C61H37N3S — CID 155131504

IUPAC1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1sc1ccccc12
InChIInChI=1S/C61H37N3S/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)60(59-48-23-13-14-24-58(48)65-61(47)59)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H
InChIKeyVESZNSIMAOMOKF-UHFFFAOYSA-N
MW844.06 g/mol
LogP16.79
Rot. Bonds6

About 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile

1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile (PubChem CID 155131504) has the molecular formula C61H37N3S and a molecular weight of 844.06 g/mol. Its IUPAC name is 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
PubChem CID155131504
Molecular FormulaC61H37N3S
Molecular Weight844.06 g/mol
Exact Mass843.27
IUPAC Name1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1sc1ccccc12
InChIInChI=1S/C61H37N3S/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)60(59-48-23-13-14-24-58(48)65-61(47)59)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H
InChIKeyVESZNSIMAOMOKF-UHFFFAOYSA-N
XLogP16.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-1-carbonitrile;2,4-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-1-carbonitrile;3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-1-carbonitrile
CID 161033272
2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
CID 148734758
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
1-dibenzothiophen-4-yl-6-(3-phenylcarbazol-9-yl)dibenzofuran-4-carbonitrile
CID 147581589
1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139834
4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
CID 153461940
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
5-benzo[c]carbazol-7-yl-4-(3-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 144765572
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 158837485

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The IUPAC name of 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile (CID 155131504) is 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The canonical SMILES for 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile is N#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1sc1ccccc12.
What is the InChIKey of 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The InChIKey is VESZNSIMAOMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3S/c62-38-47-37-57(63-53-29-25-43(39-15-5-1-6-16-39)33-49(53)50-34-44(26-30-54(50)63)40-17-7-2-8-18-40)60(59-48-23-13-14-24-58(48)65-61(47)59)64-55-31-27-45(41-19-9-3-10-20-41)35-51(55)52-36-46(28-32-56(52)64)42-21-11-4-12-22-42/h1-37H.
What are the key properties of 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile has a molecular weight of 844.06 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 155131504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).