9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile

C26H21N3O — CID 127040273

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H21N3O/c1-4-16-12-20-21(13-19(16)17-7-9-28-10-8-17)26(2,3)25-23(24(20)30)18-6-5-15(14-27)11-22(18)29-25/h5-13,29H,4H2,1-3H3
InChIKeyIVUXRXIUHJUOGX-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.53
Rot. Bonds2

About 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 127040273) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID127040273
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H21N3O/c1-4-16-12-20-21(13-19(16)17-7-9-28-10-8-17)26(2,3)25-23(24(20)30)18-6-5-15(14-27)11-22(18)29-25/h5-13,29H,4H2,1-3H3
InChIKeyIVUXRXIUHJUOGX-UHFFFAOYSA-N
XLogP5.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile (CID 127040273) is 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1-c1ccncc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is IVUXRXIUHJUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-4-16-12-20-21(13-19(16)17-7-9-28-10-8-17)26(2,3)25-23(24(20)30)18-6-5-15(14-27)11-22(18)29-25/h5-13,29H,4H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 391.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-11-oxo-8-pyridin-4-yl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 127040273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).