4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile

C48H64N4 — CID 154940504

About 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile

4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 154940504) has the molecular formula C48H64N4 and a molecular weight of 697.07 g/mol. Its IUPAC name is 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile
• PubChem CID: 154940504
• Molecular Formula: C48H64N4
• Molecular Weight: 697.07 g/mol
• Exact Mass: 696.51
• IUPAC Name: 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile
• SMILES: CCC(C/C=C1/C=C(C2C=CC3CCCC3C2C2CC=C(C3=NC(C4=CCCCC4)NC(C4C=CCCC4)N3)CC2)C=CC1)C1=CCC(C#N)CC1
• InChI: InChI=1S/C48H64N4/c1-2-35(36-23-20-34(32-49)21-24-36)22-19-33-11-9-17-42(31-33)44-30-29-37-16-10-18-43(37)45(44)38-25-27-41(28-26-38)48-51-46(39-12-5-3-6-13-39)50-47(52-48)40-14-7-4-8-15-40/h5,9,12,14,17,19,23,27,29-31,34-35,37-39,43-47,50H,2-4,6-8,10-11,13,15-16,18,20-22,24-26,28H2,1H3,(H,51,52)/b33-19+
• InChIKey: QXEMHMAWPLHXDK-HNSNBQBZSA-N
• XLogP: 11.51
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.07
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile?

The IUPAC name of 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile (CID 154940504) is 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile.

What is the SMILES notation for 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile?

The canonical SMILES for 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile is CCC(C/C=C1/C=C(C2C=CC3CCCC3C2C2CC=C(C3=NC(C4=CCCCC4)NC(C4C=CCCC4)N3)CC2)C=CC1)C1=CCC(C#N)CC1.

What is the InChIKey of 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile?

The InChIKey is QXEMHMAWPLHXDK-HNSNBQBZSA-N. The full InChI is InChI=1S/C48H64N4/c1-2-35(36-23-20-34(32-49)21-24-36)22-19-33-11-9-17-42(31-33)44-30-29-37-16-10-18-43(37)45(44)38-25-27-41(28-26-38)48-51-46(39-12-5-3-6-13-39)50-47(52-48)40-14-7-4-8-15-40/h5,9,12,14,17,19,23,27,29-31,34-35,37-39,43-47,50H,2-4,6-8,10-11,13,15-16,18,20-22,24-26,28H2,1H3,(H,51,52)/b33-19+.

What are the key properties of 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile?

4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 697.07 g/mol, XLogP of 11.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E)-1-[3-[4-[4-[4-(cyclohexen-1-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohex-3-en-1-yl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]cyclohexa-2,4-dien-1-ylidene]pentan-3-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 154940504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).