N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane

C37H44N6 — CID 145246362

About N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane (PubChem CID 145246362) has the molecular formula C37H44N6 and a molecular weight of 572.80 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane
• PubChem CID: 145246362
• Molecular Formula: C37H44N6
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.36
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane
• SMILES: C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cncc(NC(=C)C3CCCCC3)c2)[nH]c1C.CC
• InChI: InChI=1S/C35H38N6.C2H6/c1-6-12-30(27-15-11-16-36-20-27)31-19-34(39-25(31)5)35-32(33(7-2)40-41-35)17-23(3)28-18-29(22-37-21-28)38-24(4)26-13-9-8-10-14-26;1-2/h6-7,11-12,15-22,26,38-40H,1,3-4,8-10,13-14H2,2,5H3;1-2H3/b30-12-,32-17+,33-7+
• InChIKey: XITIXBYHNUHBBZ-LTPICSMUSA-N
• XLogP: 7.95
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	7.95
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 N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane (CID 145246362) is N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane is C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cncc(NC(=C)C3CCCCC3)c2)[nH]c1C.CC.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane?

The InChIKey is XITIXBYHNUHBBZ-LTPICSMUSA-N. The full InChI is InChI=1S/C35H38N6.C2H6/c1-6-12-30(27-15-11-16-36-20-27)31-19-34(39-25(31)5)35-32(33(7-2)40-41-35)17-23(3)28-18-29(22-37-21-28)38-24(4)26-13-9-8-10-14-26;1-2/h6-7,11-12,15-22,26,38-40H,1,3-4,8-10,13-14H2,2,5H3;1-2H3/b30-12-,32-17+,33-7+;.

What are the key properties of N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane?

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane has a molecular weight of 572.80 g/mol, XLogP of 7.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine;ethane is sourced from PubChem (CID 145246362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).