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

C25H18N2OS — CID 135209430

IUPAC4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cccs1
InChIInChI=1S/C25H18N2OS/c1-16-5-8-22-19(12-16)20-14-18(28-2)7-10-23(20)27(22)24-9-6-17(15-26)13-21(24)25-4-3-11-29-25/h3-14H,1-2H3
InChIKeyCEVGWPNVKHBUTK-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.70
Rot. Bonds3

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

4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile (PubChem CID 135209430) has the molecular formula C25H18N2OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile
PubChem CID135209430
Molecular FormulaC25H18N2OS
Molecular Weight394.50 g/mol
Exact Mass394.11
IUPAC Name4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cccs1
InChIInChI=1S/C25H18N2OS/c1-16-5-8-22-19(12-16)20-14-18(28-2)7-10-23(20)27(22)24-9-6-17(15-26)13-21(24)25-4-3-11-29-25/h3-14H,1-2H3
InChIKeyCEVGWPNVKHBUTK-UHFFFAOYSA-N
XLogP6.70
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.70
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-thiophen-2-ylbenzonitrile?
The IUPAC name of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile (CID 135209430) is 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile.
What is the SMILES notation for 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile?
The canonical SMILES for 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile is COc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cccs1.
What is the InChIKey of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile?
The InChIKey is CEVGWPNVKHBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OS/c1-16-5-8-22-19(12-16)20-14-18(28-2)7-10-23(20)27(22)24-9-6-17(15-26)13-21(24)25-4-3-11-29-25/h3-14H,1-2H3.
What are the key properties of 4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile?
4-(3-methoxy-6-methylcarbazol-9-yl)-3-thiophen-2-ylbenzonitrile has a molecular weight of 394.50 g/mol, XLogP of 6.70, 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-thiophen-2-ylbenzonitrile is sourced from PubChem (CID 135209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).