2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

C45H31N5 — CID 163634833

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESC1=CCC(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccc4ccc(-c5ccccc5)nc4c3n2)C=C1
InChIInChI=1S/C45H31N5/c1-5-14-30(15-6-1)39-27-25-32-24-26-37-38(29-40(31-16-7-2-8-17-31)47-42(37)41(32)46-39)35-22-13-23-36(28-35)45-49-43(33-18-9-3-10-19-33)48-44(50-45)34-20-11-4-12-21-34/h1-16,18-29,31H,17H2
InChIKeyHZESZWOKGGSXKG-UHFFFAOYSA-N
MW641.78 g/mol
LogP10.90
Rot. Bonds6

About 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 163634833) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID163634833
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESC1=CCC(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccc4ccc(-c5ccccc5)nc4c3n2)C=C1
InChIInChI=1S/C45H31N5/c1-5-14-30(15-6-1)39-27-25-32-24-26-37-38(29-40(31-16-7-2-8-17-31)47-42(37)41(32)46-39)35-22-13-23-36(28-35)45-49-43(33-18-9-3-10-19-33)48-44(50-45)34-20-11-4-12-21-34/h1-16,18-29,31H,17H2
InChIKeyHZESZWOKGGSXKG-UHFFFAOYSA-N
XLogP10.90
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
2,7,9-triphenyl-4-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]pyrido[3,2-h]quinazoline
CID 58049706
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-4,9-dinaphthalen-1-yl-1,10-phenanthroline;2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,9-bis(3-phenylphenyl)-1,10-phenanthroline;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,9-diphenyl-1,10-phenanthroline;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,9-diphenyl-1,10-phenanthroline
CID 158498033
2-phenyl-9-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 138725026
3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 155792574
4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline
CID 166715752

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 163634833) is 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is C1=CCC(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccc4ccc(-c5ccccc5)nc4c3n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is HZESZWOKGGSXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-5-14-30(15-6-1)39-27-25-32-24-26-37-38(29-40(31-16-7-2-8-17-31)47-42(37)41(32)46-39)35-22-13-23-36(28-35)45-49-43(33-18-9-3-10-19-33)48-44(50-45)34-20-11-4-12-21-34/h1-16,18-29,31H,17H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 641.78 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 163634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).