2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane

C42H52N6 — CID 165020970

IUPAC2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
SMILESC1=CCCC(C2NC(C3=CCCC(C4=CC(C5NC(c6ccccc6)NC(C6C=CCCC6)N5)CC=C4)=C3)NC(C3=CC=CCC3)N2)=C1
InChIInChI=1S/C42H52N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-3,5,7,9-11,14-15,17,19-21,24-25,27-28,32,36-48H,4,6,8,12-13,16,18,22-23,26H2
InChIKeyUMFKHVPONZDCJI-UHFFFAOYSA-N
MW640.92 g/mol
LogP6.94
Rot. Bonds7

About 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane

2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane (PubChem CID 165020970) has the molecular formula C42H52N6 and a molecular weight of 640.92 g/mol. Its IUPAC name is 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane.

Molecular Properties

Compound Name2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
PubChem CID165020970
Molecular FormulaC42H52N6
Molecular Weight640.92 g/mol
Exact Mass640.43
IUPAC Name2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
SMILESC1=CCCC(C2NC(C3=CCCC(C4=CC(C5NC(c6ccccc6)NC(C6C=CCCC6)N5)CC=C4)=C3)NC(C3=CC=CCC3)N2)=C1
InChIInChI=1S/C42H52N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-3,5,7,9-11,14-15,17,19-21,24-25,27-28,32,36-48H,4,6,8,12-13,16,18,22-23,26H2
InChIKeyUMFKHVPONZDCJI-UHFFFAOYSA-N
XLogP6.94
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane with MolForge

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Related Compounds

6-[3-[3-(1-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,3-diazetidin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-2,4-diphenyl-1,2-dihydropyridine
CID 167154608
3-phenyl-2-[3-[4-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170065802
4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170065918
2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane
CID 130349562
5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene
CID 163741453
12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole
CID 163742640
5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
CID 70994227
4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 170004680
(5E)-6-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-[4-[4-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2,3,4-tetrahydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4,7,8-hexahydroazocine
CID 167119130
4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 89153783
[3-(5-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]benzene
CID 123713817
2-cyclohexa-1,3-dien-1-yl-4-[3-[3-[3-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-yl-2,4-diphenylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 166891285

Frequently Asked Questions

What is the IUPAC name of 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane?
The IUPAC name of 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane (CID 165020970) is 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane.
What is the SMILES notation for 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane?
The canonical SMILES for 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane is C1=CCCC(C2NC(C3=CCCC(C4=CC(C5NC(c6ccccc6)NC(C6C=CCCC6)N5)CC=C4)=C3)NC(C3=CC=CCC3)N2)=C1.
What is the InChIKey of 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane?
The InChIKey is UMFKHVPONZDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-3,5,7,9-11,14-15,17,19-21,24-25,27-28,32,36-48H,4,6,8,12-13,16,18,22-23,26H2.
What are the key properties of 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane?
2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane has a molecular weight of 640.92 g/mol, XLogP of 6.94, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane is sourced from PubChem (CID 165020970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).