2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C27H23N5 — CID 3336426

IUPAC2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCn1c2ccccc2c2cc(C3C4CCCC=C4C(C#N)=C(N)C3(C#N)C#N)ccc21
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/h5-8,10-13,20,25H,2-4,9,31H2,1H3
InChIKeyZHDHJLHWXJRPKK-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.41
Rot. Bonds2

About 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3336426) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3336426
Molecular FormulaC27H23N5
Molecular Weight417.52 g/mol
Exact Mass417.20
IUPAC Name2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCn1c2ccccc2c2cc(C3C4CCCC=C4C(C#N)=C(N)C3(C#N)C#N)ccc21
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/h5-8,10-13,20,25H,2-4,9,31H2,1H3
InChIKeyZHDHJLHWXJRPKK-UHFFFAOYSA-N
XLogP5.41
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3336426) is 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCn1c2ccccc2c2cc(C3C4CCCC=C4C(C#N)=C(N)C3(C#N)C#N)ccc21.
What is the InChIKey of 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is ZHDHJLHWXJRPKK-UHFFFAOYSA-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/h5-8,10-13,20,25H,2-4,9,31H2,1H3.
What are the key properties of 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 417.52 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3336426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).