2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine

C44H35N3 — CID 129171479

IUPAC2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
SMILESCC1C=C(c2nc(-c3ccccc3)nc(-c3ccc(C4=CCCC=C4)cc3)n2)C=C(C2CC=C3c4ccccc4-c4cccc2c43)C1
InChIInChI=1S/C44H35N3/c1-28-25-33(35-23-24-40-37-16-9-8-15-36(37)39-18-10-17-38(35)41(39)40)27-34(26-28)44-46-42(31-13-6-3-7-14-31)45-43(47-44)32-21-19-30(20-22-32)29-11-4-2-5-12-29/h3-4,6-22,24,26-28,35H,2,5,23,25H2,1H3
InChIKeyGIYXQGRYCOPHIY-UHFFFAOYSA-N
MW605.79 g/mol
LogP10.89
Rot. Bonds5

About 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 129171479) has the molecular formula C44H35N3 and a molecular weight of 605.79 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID129171479
Molecular FormulaC44H35N3
Molecular Weight605.79 g/mol
Exact Mass605.28
IUPAC Name2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
SMILESCC1C=C(c2nc(-c3ccccc3)nc(-c3ccc(C4=CCCC=C4)cc3)n2)C=C(C2CC=C3c4ccccc4-c4cccc2c43)C1
InChIInChI=1S/C44H35N3/c1-28-25-33(35-23-24-40-37-16-9-8-15-36(37)39-18-10-17-38(35)41(39)40)27-34(26-28)44-46-42(31-13-6-3-7-14-31)45-43(47-44)32-21-19-30(20-22-32)29-11-4-2-5-12-29/h3-4,6-22,24,26-28,35H,2,5,23,25H2,1H3
InChIKeyGIYXQGRYCOPHIY-UHFFFAOYSA-N
XLogP10.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine (CID 129171479) is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine is CC1C=C(c2nc(-c3ccccc3)nc(-c3ccc(C4=CCCC=C4)cc3)n2)C=C(C2CC=C3c4ccccc4-c4cccc2c43)C1.
What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is GIYXQGRYCOPHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3/c1-28-25-33(35-23-24-40-37-16-9-8-15-36(37)39-18-10-17-38(35)41(39)40)27-34(26-28)44-46-42(31-13-6-3-7-14-31)45-43(47-44)32-21-19-30(20-22-32)29-11-4-2-5-12-29/h3-4,6-22,24,26-28,35H,2,5,23,25H2,1H3.
What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 605.79 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[5-(2,3-dihydrofluoranthen-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 129171479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).