1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile

C45H28N2S — CID 134343633

IUPAC1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3sccc3c2)c2c(c1)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C45H28N2S/c46-29-30-25-38(34-21-22-41-35(27-34)23-24-48-41)45-39(26-30)44-40(47(45)36-19-11-4-12-20-36)28-37(31-13-5-1-6-14-31)42(32-15-7-2-8-16-32)43(44)33-17-9-3-10-18-33/h1-28H
InChIKeyLYYRRSKCYMDAQR-UHFFFAOYSA-N
MW628.80 g/mol
LogP12.54
Rot. Bonds5

About 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile

1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile (PubChem CID 134343633) has the molecular formula C45H28N2S and a molecular weight of 628.80 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile
PubChem CID134343633
Molecular FormulaC45H28N2S
Molecular Weight628.80 g/mol
Exact Mass628.20
IUPAC Name1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3sccc3c2)c2c(c1)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C45H28N2S/c46-29-30-25-38(34-21-22-41-35(27-34)23-24-48-41)45-39(26-30)44-40(47(45)36-19-11-4-12-20-36)28-37(31-13-5-1-6-14-31)42(32-15-7-2-8-16-32)43(44)33-17-9-3-10-18-33/h1-28H
InChIKeyLYYRRSKCYMDAQR-UHFFFAOYSA-N
XLogP12.54
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile?
The IUPAC name of 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile (CID 134343633) is 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile is N#Cc1cc(-c2ccc3sccc3c2)c2c(c1)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)cc1n2-c1ccccc1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile?
The InChIKey is LYYRRSKCYMDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S/c46-29-30-25-38(34-21-22-41-35(27-34)23-24-48-41)45-39(26-30)44-40(47(45)36-19-11-4-12-20-36)28-37(31-13-5-1-6-14-31)42(32-15-7-2-8-16-32)43(44)33-17-9-3-10-18-33/h1-28H.
What are the key properties of 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile?
1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile has a molecular weight of 628.80 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile is sourced from PubChem (CID 134343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).