(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile

C32H34N4 — CID 21344110

About (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile

(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 21344110) has the molecular formula C32H34N4 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 21344110
• Molecular Formula: C32H34N4
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.28
• IUPAC Name: (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/C=C2C=C(N(C)c3ccc4c(c3)c3ccccc3n4CCCCCC)CCC2CC1
• InChI: InChI=1S/C32H34N4/c1-4-5-6-9-18-36-31-11-8-7-10-28(31)29-21-27(16-17-32(29)36)35(3)26-15-14-23-12-13-24(19-25(23)20-26)30(22-33)34-2/h7-8,10-11,16-17,19-21,23H,4-6,9,12-15,18H2,1,3H3/b30-24+
• InChIKey: DUHCOEJBTFUMOV-BGABXYSRSA-N
• XLogP: 8.52
• TPSA: 36.32 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile (CID 21344110) is (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=C2C=C(N(C)c3ccc4c(c3)c3ccccc3n4CCCCCC)CCC2CC1.

What is the InChIKey of (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is DUHCOEJBTFUMOV-BGABXYSRSA-N. The full InChI is InChI=1S/C32H34N4/c1-4-5-6-9-18-36-31-11-8-7-10-28(31)29-21-27(16-17-32(29)36)35(3)26-15-14-23-12-13-24(19-25(23)20-26)30(22-33)34-2/h7-8,10-11,16-17,19-21,23H,4-6,9,12-15,18H2,1,3H3/b30-24+.

What are the key properties of (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 474.65 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 21344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).