8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline

C49H31N5 — CID 164810924

IUPAC8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline
SMILESc1ccc(-c2ccc3c(ccc4c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5nc(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C49H31N5/c1-5-13-33(14-6-1)42-29-28-41-43(50-42)30-27-40-39-26-25-38(31-44(39)51-46(45(40)41)34-15-7-2-8-16-34)32-21-23-37(24-22-32)49-53-47(35-17-9-3-10-18-35)52-48(54-49)36-19-11-4-12-20-36/h1-31H
InChIKeyXQSYKGQZVCVQDL-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.12
Rot. Bonds6

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline (PubChem CID 164810924) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline
PubChem CID164810924
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline
SMILESc1ccc(-c2ccc3c(ccc4c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5nc(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C49H31N5/c1-5-13-33(14-6-1)42-29-28-41-43(50-42)30-27-40-39-26-25-38(31-44(39)51-46(45(40)41)34-15-7-2-8-16-34)32-21-23-37(24-22-32)49-53-47(35-17-9-3-10-18-35)52-48(54-49)36-19-11-4-12-20-36/h1-31H
InChIKeyXQSYKGQZVCVQDL-UHFFFAOYSA-N
XLogP12.12
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline with MolForge

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Related Compounds

5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline
CID 164810863
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
CID 164810906
5-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine;3-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 157082509
5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
CID 147439693
5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
CID 147611167
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
8-chloro-2-naphthalen-2-yl-5-phenylbenzo[c][2,7]phenanthroline
CID 164810805
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 165024798
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-(4-phenylphenyl)phenanthridine
CID 146548262
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline?
The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline (CID 164810924) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline.
What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline?
The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline is c1ccc(-c2ccc3c(ccc4c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5nc(-c5ccccc5)c34)n2)cc1.
What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline?
The InChIKey is XQSYKGQZVCVQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-5-13-33(14-6-1)42-29-28-41-43(50-42)30-27-40-39-26-25-38(31-44(39)51-46(45(40)41)34-15-7-2-8-16-34)32-21-23-37(24-22-32)49-53-47(35-17-9-3-10-18-35)52-48(54-49)36-19-11-4-12-20-36/h1-31H.
What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline?
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline is sourced from PubChem (CID 164810924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).