4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile

C26H20N2OS — CID 135209432

IUPAC4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)cc(C#N)cc1-c1cccs1
InChIInChI=1S/C26H20N2OS/c1-16-6-8-23-20(11-16)21-14-19(29-3)7-9-24(21)28(23)26-17(2)12-18(15-27)13-22(26)25-5-4-10-30-25/h4-14H,1-3H3
InChIKeyYHNHBZFSDSEUPT-UHFFFAOYSA-N
MW408.53 g/mol
LogP7.01
Rot. Bonds3

About 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile

4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile (PubChem CID 135209432) has the molecular formula C26H20N2OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile
PubChem CID135209432
Molecular FormulaC26H20N2OS
Molecular Weight408.53 g/mol
Exact Mass408.13
IUPAC Name4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)cc(C#N)cc1-c1cccs1
InChIInChI=1S/C26H20N2OS/c1-16-6-8-23-20(11-16)21-14-19(29-3)7-9-24(21)28(23)26-17(2)12-18(15-27)13-22(26)25-5-4-10-30-25/h4-14H,1-3H3
InChIKeyYHNHBZFSDSEUPT-UHFFFAOYSA-N
XLogP7.01
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile?
The IUPAC name of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile (CID 135209432) is 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile.
What is the SMILES notation for 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile?
The canonical SMILES for 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile is COc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)cc(C#N)cc1-c1cccs1.
What is the InChIKey of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile?
The InChIKey is YHNHBZFSDSEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2OS/c1-16-6-8-23-20(11-16)21-14-19(29-3)7-9-24(21)28(23)26-17(2)12-18(15-27)13-22(26)25-5-4-10-30-25/h4-14H,1-3H3.
What are the key properties of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile?
4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile has a molecular weight of 408.53 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-6-methylcarbazol-9-yl)-3-methyl-5-thiophen-2-ylbenzonitrile is sourced from PubChem (CID 135209432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).