2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline

C51H31N5 — CID 139446127

IUPAC2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c4ccccc34)n2)cc1
InChIInChI=1S/C51H31N5/c1-4-16-32(17-5-1)44-40-26-14-15-27-42(40)52-48-41(44)30-28-33-29-31-43(53-47(33)48)45-36-22-10-12-24-38(36)46(39-25-13-11-23-37(39)45)51-55-49(34-18-6-2-7-19-34)54-50(56-51)35-20-8-3-9-21-35/h1-31H
InChIKeyJJURGTCSASIBTG-UHFFFAOYSA-N
MW713.84 g/mol
LogP12.76
Rot. Bonds5

About 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139446127) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
PubChem CID139446127
Molecular FormulaC51H31N5
Molecular Weight713.84 g/mol
Exact Mass713.26
IUPAC Name2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c4ccccc34)n2)cc1
InChIInChI=1S/C51H31N5/c1-4-16-32(17-5-1)44-40-26-14-15-27-42(40)52-48-41(44)30-28-33-29-31-43(53-47(33)48)45-36-22-10-12-24-38(36)46(39-25-13-11-23-37(39)45)51-55-49(34-18-6-2-7-19-34)54-50(56-51)35-20-8-3-9-21-35/h1-31H
InChIKeyJJURGTCSASIBTG-UHFFFAOYSA-N
XLogP12.76
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
2-[10-(3,5-dipyridin-2-ylphenyl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445841
2,4-diphenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 58454367
2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 159251895
7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
CID 139445989
2-bromo-7-phenylbenzo[b][1,10]phenanthroline
CID 134559754
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445819
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline
CID 139446030
2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139446000
2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 156545444
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139446127) is 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is JJURGTCSASIBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-4-16-32(17-5-1)44-40-26-14-15-27-42(40)52-48-41(44)30-28-33-29-31-43(53-47(33)48)45-36-22-10-12-24-38(36)46(39-25-13-11-23-37(39)45)51-55-49(34-18-6-2-7-19-34)54-50(56-51)35-20-8-3-9-21-35/h1-31H.
What are the key properties of 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline?
2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 713.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).