5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile

C51H63N3 — CID 139525894

About 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile

5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile (PubChem CID 139525894) has the molecular formula C51H63N3 and a molecular weight of 718.09 g/mol. Its IUPAC name is 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile
• PubChem CID: 139525894
• Molecular Formula: C51H63N3
• Molecular Weight: 718.09 g/mol
• Exact Mass: 717.50
• IUPAC Name: 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile
• SMILES: N#CC1=CCCC(C2C=CCC(c3ccc4c(c3C3CC=C(C5NC(C6=CCCC=C6)NC(C6C=CC=CC6)=C5C5CCCCC5)CC3)CCCC4)C2)C1
• InChI: InChI=1S/C51H63N3/c52-34-35-14-12-22-42(32-35)43-23-13-24-44(33-43)46-31-30-36-15-10-11-25-45(36)47(46)38-26-28-40(29-27-38)50-48(37-16-4-1-5-17-37)49(39-18-6-2-7-19-39)53-51(54-50)41-20-8-3-9-21-41/h2,6-8,13-14,18,20-21,23,28,30-31,37-39,42-44,50-51,53-54H,1,3-5,9-12,15-17,19,22,24-27,29,32-33H2
• InChIKey: DFYBPAJMCHEHQO-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 47.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.09
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile?

The IUPAC name of 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile (CID 139525894) is 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile.

What is the SMILES notation for 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile?

The canonical SMILES for 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile is N#CC1=CCCC(C2C=CCC(c3ccc4c(c3C3CC=C(C5NC(C6=CCCC=C6)NC(C6C=CC=CC6)=C5C5CCCCC5)CC3)CCCC4)C2)C1.

What is the InChIKey of 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile?

The InChIKey is DFYBPAJMCHEHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3/c52-34-35-14-12-22-42(32-35)43-23-13-24-44(33-43)46-31-30-36-15-10-11-25-45(36)47(46)38-26-28-40(29-27-38)50-48(37-16-4-1-5-17-37)49(39-18-6-2-7-19-39)53-51(54-50)41-20-8-3-9-21-41/h2,6-8,13-14,18,20-21,23,28,30-31,37-39,42-44,50-51,53-54H,1,3-5,9-12,15-17,19,22,24-27,29,32-33H2.

What are the key properties of 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile?

5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile has a molecular weight of 718.09 g/mol, XLogP of 12.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 139525894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).