(3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine

C36H40N6 — CID 145250980

About (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine

(3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine (PubChem CID 145250980) has the molecular formula C36H40N6 and a molecular weight of 556.76 g/mol. Its IUPAC name is (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine
• PubChem CID: 145250980
• Molecular Formula: C36H40N6
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.33
• IUPAC Name: (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine
• SMILES: C=C/C(=C/C(=C\C)/C(C)=C/C=c1/[nH]nc(-c2cc3c(-c4ccccn4)nccc3[nH]2)c1=C)NC(=C)CC1CCCCC1
• InChI: InChI=1S/C36H40N6/c1-6-28(22-29(7-2)39-25(4)21-27-13-9-8-10-14-27)24(3)16-17-31-26(5)35(42-41-31)34-23-30-32(40-34)18-20-38-36(30)33-15-11-12-19-37-33/h6-7,11-12,15-20,22-23,27,39-41H,2,4-5,8-10,13-14,21H2,1,3H3/b24-16+,28-6+,29-22+,31-17+
• InChIKey: TVKZIPKUYQQHGO-NPCSKYEOSA-N
• XLogP: 7.24
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine?

The IUPAC name of (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine (CID 145250980) is (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine.

What is the SMILES notation for (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine?

The canonical SMILES for (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine is C=C/C(=C/C(=C\C)/C(C)=C/C=c1/[nH]nc(-c2cc3c(-c4ccccn4)nccc3[nH]2)c1=C)NC(=C)CC1CCCCC1.

What is the InChIKey of (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine?

The InChIKey is TVKZIPKUYQQHGO-NPCSKYEOSA-N. The full InChI is InChI=1S/C36H40N6/c1-6-28(22-29(7-2)39-25(4)21-27-13-9-8-10-14-27)24(3)16-17-31-26(5)35(42-41-31)34-23-30-32(40-34)18-20-38-36(30)33-15-11-12-19-37-33/h6-7,11-12,15-20,22-23,27,39-41H,2,4-5,8-10,13-14,21H2,1,3H3/b24-16+,28-6+,29-22+,31-17+.

What are the key properties of (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine?

(3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine has a molecular weight of 556.76 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine is sourced from PubChem (CID 145250980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).