2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline

C51H37N3 — CID 118552133

IUPAC2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline
SMILESC1=CC(c2ccccc2)CC=C1C1=NC(c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3c4ccccc4cc4ccccc34)c2)Nc2ccccc21
InChIInChI=1S/C51H37N3/c1-2-12-34(13-3-1)35-23-27-38(28-24-35)50-46-18-8-9-20-48(46)53-51(54-50)43-32-41(36-21-25-37(26-22-36)47-19-10-11-29-52-47)31-42(33-43)49-44-16-6-4-14-39(44)30-40-15-5-7-17-45(40)49/h1-23,25-33,35,51,53H,24H2
InChIKeyLJLDFHIYFPSHPO-UHFFFAOYSA-N
MW691.88 g/mol
LogP12.97
Rot. Bonds6

About 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline

2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline (PubChem CID 118552133) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline.

Molecular Properties

Compound Name2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline
PubChem CID118552133
Molecular FormulaC51H37N3
Molecular Weight691.88 g/mol
Exact Mass691.30
IUPAC Name2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline
SMILESC1=CC(c2ccccc2)CC=C1C1=NC(c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3c4ccccc4cc4ccccc34)c2)Nc2ccccc21
InChIInChI=1S/C51H37N3/c1-2-12-34(13-3-1)35-23-27-38(28-24-35)50-46-18-8-9-20-48(46)53-51(54-50)43-32-41(36-21-25-37(26-22-36)47-19-10-11-29-52-47)31-42(33-43)49-44-16-6-4-14-39(44)30-40-15-5-7-17-45(40)49/h1-23,25-33,35,51,53H,24H2
InChIKeyLJLDFHIYFPSHPO-UHFFFAOYSA-N
XLogP12.97
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline
CID 118552619
4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-2,4-dien-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 159878535
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 122543049
2-[4-[2-(3,5-diphenylphenyl)-10-(4-pyridin-2-ylphenyl)-1,2-dihydroanthracen-9-yl]phenyl]pyridine
CID 129305562
2,4-diphenyl-6-[5-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 134444959
3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075904
2-[3-methyl-5-(3-naphthalen-1-ylanthracen-9-yl)phenyl]pyridine
CID 141483257
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 144775582
8-[3-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325564
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 118487428
2-phenyl-6-(4-pyridin-2-ylphenyl)-4-(4-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 145179732

Frequently Asked Questions

What is the IUPAC name of 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline?
The IUPAC name of 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline (CID 118552133) is 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline.
What is the SMILES notation for 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline?
The canonical SMILES for 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline is C1=CC(c2ccccc2)CC=C1C1=NC(c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3c4ccccc4cc4ccccc34)c2)Nc2ccccc21.
What is the InChIKey of 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline?
The InChIKey is LJLDFHIYFPSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-2-12-34(13-3-1)35-23-27-38(28-24-35)50-46-18-8-9-20-48(46)53-51(54-50)43-32-41(36-21-25-37(26-22-36)47-19-10-11-29-52-47)31-42(33-43)49-44-16-6-4-14-39(44)30-40-15-5-7-17-45(40)49/h1-23,25-33,35,51,53H,24H2.
What are the key properties of 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline?
2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline has a molecular weight of 691.88 g/mol, XLogP of 12.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline is sourced from PubChem (CID 118552133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).