(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

C35H39N5S — CID 145033113

About (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145033113) has the molecular formula C35H39N5S and a molecular weight of 561.80 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145033113
• Molecular Formula: C35H39N5S
• Molecular Weight: 561.80 g/mol
• Exact Mass: 561.29
• IUPAC Name: (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4cccs4)cccc3[nH]2)n[nH]\c1=C\C)NC(=C)CC1CCCCC1
• InChI: InChI=1S/C35H39N5S/c1-6-26(22-27(7-2)36-24(5)21-25-14-10-9-11-15-25)23(4)20-29-30(8-3)39-40-34(29)35-37-31-17-12-16-28(33(31)38-35)32-18-13-19-41-32/h6-8,12-13,16-20,22,25,36,39H,2,4-5,9-11,14-15,21H2,1,3H3,(H,37,38)/b26-6+,27-22+,29-20+,30-8+
• InChIKey: LUDXSQZJLPSFLT-ZWKWDUOOSA-N
• XLogP: 7.91
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.80
LogP ≤ 5	7.91
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)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (CID 145033113) is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1\c(-c2nc3c(-c4cccs4)cccc3[nH]2)n[nH]\c1=C\C)NC(=C)CC1CCCCC1.

What is the InChIKey of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is LUDXSQZJLPSFLT-ZWKWDUOOSA-N. The full InChI is InChI=1S/C35H39N5S/c1-6-26(22-27(7-2)36-24(5)21-25-14-10-9-11-15-25)23(4)20-29-30(8-3)39-40-34(29)35-37-31-17-12-16-28(33(31)38-35)32-18-13-19-41-32/h6-8,12-13,16-20,22,25,36,39H,2,4-5,9-11,14-15,21H2,1,3H3,(H,37,38)/b26-6+,27-22+,29-20+,30-8+.

What are the key properties of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 561.80 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145033113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).