4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C27H23N5 — CID 73130254

IUPAC4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C(c2ccc3c(c2)c2ccccc2n3CC)C1(C#N)C#N
InChIInChI=1S/C27H23N5/c1-2-32-23-10-6-5-8-19(23)21-13-17(11-12-24(21)32)25-20-9-4-3-7-18(20)22(14-28)26(31)27(25,15-29)16-30/h5-8,10-13,20,22,25,31H,2-4,9H2,1H3/b31-26+
InChIKeyILMMBZGBGKFVEX-GKPLWNPISA-N
MW417.52 g/mol
LogP5.83
Rot. Bonds2

About 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 73130254) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID73130254
Molecular FormulaC27H23N5
Molecular Weight417.52 g/mol
Exact Mass417.20
IUPAC Name4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C(c2ccc3c(c2)c2ccccc2n3CC)C1(C#N)C#N
InChIInChI=1S/C27H23N5/c1-2-32-23-10-6-5-8-19(23)21-13-17(11-12-24(21)32)25-20-9-4-3-7-18(20)22(14-28)26(31)27(25,15-29)16-30/h5-8,10-13,20,22,25,31H,2-4,9H2,1H3/b31-26+
InChIKeyILMMBZGBGKFVEX-GKPLWNPISA-N
XLogP5.83
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 73130254) is 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCCCC2C(c2ccc3c(c2)c2ccccc2n3CC)C1(C#N)C#N.
What is the InChIKey of 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is ILMMBZGBGKFVEX-GKPLWNPISA-N. The full InChI is InChI=1S/C27H23N5/c1-2-32-23-10-6-5-8-19(23)21-13-17(11-12-24(21)32)25-20-9-4-3-7-18(20)22(14-28)26(31)27(25,15-29)16-30/h5-8,10-13,20,22,25,31H,2-4,9H2,1H3/b31-26+.
What are the key properties of 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 417.52 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 73130254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).