4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline

C48H30N2 — CID 146261931

IUPAC4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)c4c(-c5cccc6ccccc56)cccc34)c3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C48H30N2/c1-2-16-34(17-3-1)48-49-46-37-22-9-6-15-33(37)27-28-44(46)47(50-48)43-30-29-42(39-24-11-19-32-14-5-8-21-36(32)39)45-40(25-12-26-41(43)45)38-23-10-18-31-13-4-7-20-35(31)38/h1-30H
InChIKeyZEASWTXLCTUSGT-UHFFFAOYSA-N
MW634.78 g/mol
LogP12.91
Rot. Bonds4

About 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline

4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline (PubChem CID 146261931) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline
PubChem CID146261931
Molecular FormulaC48H30N2
Molecular Weight634.78 g/mol
Exact Mass634.24
IUPAC Name4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)c4c(-c5cccc6ccccc56)cccc34)c3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C48H30N2/c1-2-16-34(17-3-1)48-49-46-37-22-9-6-15-33(37)27-28-44(46)47(50-48)43-30-29-42(39-24-11-19-32-14-5-8-21-36(32)39)45-40(25-12-26-41(43)45)38-23-10-18-31-13-4-7-20-35(31)38/h1-30H
InChIKeyZEASWTXLCTUSGT-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 118529368
4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline;4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinoline;1-(4,5-dinaphthalen-2-ylnaphthalen-1-yl)-3-phenylphenanthrene;1-(4,5-dinaphthalen-2-ylnaphthalen-1-yl)pyrene
CID 158051322
2-[4-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)phenyl]-1,3-benzoxazole
CID 144661189
2-naphthalen-2-yl-9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenylbenzo[h]quinazoline
CID 155364610
9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline
CID 155364712
2-(4-chlorophenyl)-4-phenylbenzo[h]quinazoline
CID 163453888
2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline
CID 156512713
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-[4-[4-(2-fluoranthen-3-ylphenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170003614
8,10-diphenyl-2,4-bis(4-phenylphenyl)pyrimido[4,5-f]quinazoline;8-naphthalen-1-yl-2,4,10-triphenylpyrimido[4,5-f]quinazoline;2,4,8,10-tetraphenylpyrimido[4,5-f]quinazoline;4,8,10-triphenyl-2-(4-phenylphenyl)pyrimido[4,5-f]quinazoline
CID 159226043
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
2,4-bis(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazine
CID 59779624

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline?
The IUPAC name of 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline (CID 146261931) is 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline.
What is the SMILES notation for 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline?
The canonical SMILES for 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)c4c(-c5cccc6ccccc56)cccc34)c3ccc4ccccc4c3n2)cc1.
What is the InChIKey of 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline?
The InChIKey is ZEASWTXLCTUSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-16-34(17-3-1)48-49-46-37-22-9-6-15-33(37)27-28-44(46)47(50-48)43-30-29-42(39-24-11-19-32-14-5-8-21-36(32)39)45-40(25-12-26-41(43)45)38-23-10-18-31-13-4-7-20-35(31)38/h1-30H.
What are the key properties of 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline?
4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline has a molecular weight of 634.78 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dinaphthalen-1-ylnaphthalen-1-yl)-2-phenylbenzo[h]quinazoline is sourced from PubChem (CID 146261931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).