4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine

C28H28N4 — CID 170228215

IUPAC4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCc1cc(C)nc(-c2ccc(C3=NC(C4=CC=CCC4)N=C(C4=CCCC=C4)N3)cc2)c1
InChIInChI=1S/C28H28N4/c1-19-17-20(2)29-25(18-19)21-13-15-24(16-14-21)28-31-26(22-9-5-3-6-10-22)30-27(32-28)23-11-7-4-8-12-23/h3,5,7,9,11-18,26H,4,6,8,10H2,1-2H3,(H,30,31,32)
InChIKeySJVPQAODWQSGLC-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.99
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine

4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 170228215) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine
PubChem CID170228215
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCc1cc(C)nc(-c2ccc(C3=NC(C4=CC=CCC4)N=C(C4=CCCC=C4)N3)cc2)c1
InChIInChI=1S/C28H28N4/c1-19-17-20(2)29-25(18-19)21-13-15-24(16-14-21)28-31-26(22-9-5-3-6-10-22)30-27(32-28)23-11-7-4-8-12-23/h3,5,7,9,11-18,26H,4,6,8,10H2,1-2H3,(H,30,31,32)
InChIKeySJVPQAODWQSGLC-UHFFFAOYSA-N
XLogP5.99
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine (CID 170228215) is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine is Cc1cc(C)nc(-c2ccc(C3=NC(C4=CC=CCC4)N=C(C4=CCCC=C4)N3)cc2)c1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is SJVPQAODWQSGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4/c1-19-17-20(2)29-25(18-19)21-13-15-24(16-14-21)28-31-26(22-9-5-3-6-10-22)30-27(32-28)23-11-7-4-8-12-23/h3,5,7,9,11-18,26H,4,6,8,10H2,1-2H3,(H,30,31,32).
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine?
4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 420.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 170228215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).