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

C43H39N5 — CID 139525718

IUPAC4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2N=C(c3ccccc3)NC(C3C=CC(C4N=C(c5ccccc5)C(c5ccccc5)=C(C5C=CC=CC5)N4)=CC3)=N2)=C1
InChIInChI=1S/C43H39N5/c1-6-16-30(17-7-1)37-38(31-18-8-2-9-19-31)44-40(45-39(37)32-20-10-3-11-21-32)35-26-28-36(29-27-35)43-47-41(33-22-12-4-13-23-33)46-42(48-43)34-24-14-5-15-25-34/h1-14,16-20,22-24,26-28,32,36,40,42,45H,15,21,25,29H2,(H,46,47,48)
InChIKeySZUUMUKZKSFOLL-UHFFFAOYSA-N
MW625.82 g/mol
LogP8.50
Rot. Bonds7

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

4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 139525718) has the molecular formula C43H39N5 and a molecular weight of 625.82 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID139525718
Molecular FormulaC43H39N5
Molecular Weight625.82 g/mol
Exact Mass625.32
IUPAC Name4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCCC(C2N=C(c3ccccc3)NC(C3C=CC(C4N=C(c5ccccc5)C(c5ccccc5)=C(C5C=CC=CC5)N4)=CC3)=N2)=C1
InChIInChI=1S/C43H39N5/c1-6-16-30(17-7-1)37-38(31-18-8-2-9-19-31)44-40(45-39(37)32-20-10-3-11-21-32)35-26-28-36(29-27-35)43-47-41(33-22-12-4-13-23-33)46-42(48-43)34-24-14-5-15-25-34/h1-14,16-20,22-24,26-28,32,36,40,42,45H,15,21,25,29H2,(H,46,47,48)
InChIKeySZUUMUKZKSFOLL-UHFFFAOYSA-N
XLogP8.50
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 170228614
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
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2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
6-[4-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[8a,14a-dihydrochromeno[3,2-k]phenanthridine-9,9'-fluorene]
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CID 155482976

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 139525718) is 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine is C1=CCCC(C2N=C(c3ccccc3)NC(C3C=CC(C4N=C(c5ccccc5)C(c5ccccc5)=C(C5C=CC=CC5)N4)=CC3)=N2)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is SZUUMUKZKSFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5/c1-6-16-30(17-7-1)37-38(31-18-8-2-9-19-31)44-40(45-39(37)32-20-10-3-11-21-32)35-26-28-36(29-27-35)43-47-41(33-22-12-4-13-23-33)46-42(48-43)34-24-14-5-15-25-34/h1-14,16-20,22-24,26-28,32,36,40,42,45H,15,21,25,29H2,(H,46,47,48).
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 625.82 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 139525718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).