4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine

C49H57N3 — CID 176541911

IUPAC4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(C3=CCC(C4=CCC(C5CC=C(C6=CC=C(C7CC=CCC7)CC6)CC5)C5=CCCC=C45)C=C3)NC(C3C=CCCC3)=N2)=CCC1
InChIInChI=1S/C49H57N3/c1-4-12-34(13-5-1)35-20-22-36(23-21-35)37-24-26-38(27-25-37)43-32-33-44(46-19-11-10-18-45(43)46)39-28-30-42(31-29-39)49-51-47(40-14-6-2-7-15-40)50-48(52-49)41-16-8-3-9-17-41/h1,4,6,8,14-16,18-20,22,24,28,30-31,33-34,38-39,41,43,49H,2-3,5,7,9-13,17,21,23,25-27,29,32H2,(H,50,51,52)
InChIKeyTYWWUMOJYCOJCQ-UHFFFAOYSA-N
MW688.02 g/mol
LogP12.17
Rot. Bonds7

About 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine

4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 176541911) has the molecular formula C49H57N3 and a molecular weight of 688.02 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
PubChem CID176541911
Molecular FormulaC49H57N3
Molecular Weight688.02 g/mol
Exact Mass687.46
IUPAC Name4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(C3=CCC(C4=CCC(C5CC=C(C6=CC=C(C7CC=CCC7)CC6)CC5)C5=CCCC=C45)C=C3)NC(C3C=CCCC3)=N2)=CCC1
InChIInChI=1S/C49H57N3/c1-4-12-34(13-5-1)35-20-22-36(23-21-35)37-24-26-38(27-25-37)43-32-33-44(46-19-11-10-18-45(43)46)39-28-30-42(31-29-39)49-51-47(40-14-6-2-7-15-40)50-48(52-49)41-16-8-3-9-17-41/h1,4,6,8,14-16,18-20,22,24,28,30-31,33-34,38-39,41,43,49H,2-3,5,7,9-13,17,21,23,25-27,29,32H2,(H,50,51,52)
InChIKeyTYWWUMOJYCOJCQ-UHFFFAOYSA-N
XLogP12.17
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.02
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine (CID 176541911) is 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine is C1=CC(C2=NC(C3=CCC(C4=CCC(C5CC=C(C6=CC=C(C7CC=CCC7)CC6)CC5)C5=CCCC=C45)C=C3)NC(C3C=CCCC3)=N2)=CCC1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is TYWWUMOJYCOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N3/c1-4-12-34(13-5-1)35-20-22-36(23-21-35)37-24-26-38(27-25-37)43-32-33-44(46-19-11-10-18-45(43)46)39-28-30-42(31-29-39)49-51-47(40-14-6-2-7-15-40)50-48(52-49)41-16-8-3-9-17-41/h1,4,6,8,14-16,18-20,22,24,28,30-31,33-34,38-39,41,43,49H,2-3,5,7,9-13,17,21,23,25-27,29,32H2,(H,50,51,52).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine?
4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 688.02 g/mol, XLogP of 12.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-2-[4-[4-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohex-3-en-1-yl]-3,4,6,7-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 176541911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).