2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine

C48H30N4 — CID 89177944

IUPAC2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
SMILESc1ccc(-c2cc3ccccc3c3cc4c(-c5cccc(-c6ccncc6)n5)c5ccccc5c(-c5cccc(-c6ccncc6)n5)c4cc23)cc1
InChIInChI=1S/C48H30N4/c1-2-10-31(11-3-1)38-28-34-12-4-5-13-35(34)39-29-41-42(30-40(38)39)48(46-19-9-17-44(52-46)33-22-26-50-27-23-33)37-15-7-6-14-36(37)47(41)45-18-8-16-43(51-45)32-20-24-49-25-21-32/h1-30H
InChIKeyJQSFFXFJRQBYGK-UHFFFAOYSA-N
MW662.80 g/mol
LogP12.21
Rot. Bonds5

About 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine

2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine (PubChem CID 89177944) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
PubChem CID89177944
Molecular FormulaC48H30N4
Molecular Weight662.80 g/mol
Exact Mass662.25
IUPAC Name2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
SMILESc1ccc(-c2cc3ccccc3c3cc4c(-c5cccc(-c6ccncc6)n5)c5ccccc5c(-c5cccc(-c6ccncc6)n5)c4cc23)cc1
InChIInChI=1S/C48H30N4/c1-2-10-31(11-3-1)38-28-34-12-4-5-13-35(34)39-29-41-42(30-40(38)39)48(46-19-9-17-44(52-46)33-22-26-50-27-23-33)37-15-7-6-14-36(37)47(41)45-18-8-16-43(51-45)32-20-24-49-25-21-32/h1-30H
InChIKeyJQSFFXFJRQBYGK-UHFFFAOYSA-N
XLogP12.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine with MolForge

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Related Compounds

2-[6-phenyl-8-(6-pyridin-2-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-2-ylpyridine
CID 89177926
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine
CID 89177922
4-[2-(4-phenanthren-9-ylphenyl)phenyl]-2,6-dipyridin-4-ylpyridine
CID 166685143
3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine
CID 89177965
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
6-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]benzo[k]phenanthridine
CID 118332142
4-[10-[4-(4-chrysen-6-ylphenyl)phenyl]anthracen-9-yl]pyridine
CID 88868967
2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
CID 145129513
8,13-bis(6-fluoronaphthalen-2-yl)-6-phenylbenzo[a]tetracene
CID 89177953
8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene
CID 123219692
2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
CID 157088879
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688

Frequently Asked Questions

What is the IUPAC name of 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine?
The IUPAC name of 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine (CID 89177944) is 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine.
What is the SMILES notation for 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine?
The canonical SMILES for 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine is c1ccc(-c2cc3ccccc3c3cc4c(-c5cccc(-c6ccncc6)n5)c5ccccc5c(-c5cccc(-c6ccncc6)n5)c4cc23)cc1.
What is the InChIKey of 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine?
The InChIKey is JQSFFXFJRQBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-10-31(11-3-1)38-28-34-12-4-5-13-35(34)39-29-41-42(30-40(38)39)48(46-19-9-17-44(52-46)33-22-26-50-27-23-33)37-15-7-6-14-36(37)47(41)45-18-8-16-43(51-45)32-20-24-49-25-21-32/h1-30H.
What are the key properties of 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine?
2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-phenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine is sourced from PubChem (CID 89177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).