7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one

C60H36N6O3 — CID 134191367

IUPAC7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccccc2nc2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)c3)ccn12
InChIInChI=1S/C60H36N6O3/c67-58-49-19-7-10-22-52(49)61-55-34-37(25-28-64(55)58)43-13-1-4-16-46(43)40-31-41(47-17-5-2-14-44(47)38-26-29-65-56(35-38)62-53-23-11-8-20-50(53)59(65)68)33-42(32-40)48-18-6-3-15-45(48)39-27-30-66-57(36-39)63-54-24-12-9-21-51(54)60(66)69/h1-36H
InChIKeyCLOPODWRDLCYLG-UHFFFAOYSA-N
MW888.99 g/mol
LogP12.17
Rot. Bonds6

About 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one

7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one (PubChem CID 134191367) has the molecular formula C60H36N6O3 and a molecular weight of 888.99 g/mol. Its IUPAC name is 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one
PubChem CID134191367
Molecular FormulaC60H36N6O3
Molecular Weight888.99 g/mol
Exact Mass888.28
IUPAC Name7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccccc2nc2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)c3)ccn12
InChIInChI=1S/C60H36N6O3/c67-58-49-19-7-10-22-52(49)61-55-34-37(25-28-64(55)58)43-13-1-4-16-46(43)40-31-41(47-17-5-2-14-44(47)38-26-29-65-56(35-38)62-53-23-11-8-20-50(53)59(65)68)33-42(32-40)48-18-6-3-15-45(48)39-27-30-66-57(36-39)63-54-24-12-9-21-51(54)60(66)69/h1-36H
InChIKeyCLOPODWRDLCYLG-UHFFFAOYSA-N
XLogP12.17
TPSA103.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.99
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-[2-[4-(benzotriazol-2-yl)phenyl]phenyl]-5-[2-(6-bromo-11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]-6-bromopyrido[2,1-b]quinazolin-11-one
CID 153434607
pyrimido[6,1-b]quinazolin-10-one
CID 142486483
CID 153434809
CID 153434809
2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one
CID 121247434
8-nitropyrido[2,1-b]quinazolin-11-one
CID 71329099
2-[3,5-bis(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one
CID 157300729
12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one
CID 46227287
5-methylquinolino[2,1-b]quinazolin-12-one
CID 14666352
2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-1-ylphenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
CID 164781104
7-phenyl-14-(4-phenylquinazolin-2-yl)-4,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),5,7,9,12,15,17,19-nonaene
CID 159935777
2-(trifluoromethyl)pyrido[2,1-b]quinazolin-11-one
CID 132503374
3-(4-iodophenyl)pyrido[1,2-a]benzimidazole
CID 122222891

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one (CID 134191367) is 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one is O=c1c2ccccc2nc2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)cc(-c4ccccc4-c4ccn5c(=O)c6ccccc6nc5c4)c3)ccn12.
What is the InChIKey of 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one?
The InChIKey is CLOPODWRDLCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6O3/c67-58-49-19-7-10-22-52(49)61-55-34-37(25-28-64(55)58)43-13-1-4-16-46(43)40-31-41(47-17-5-2-14-44(47)38-26-29-65-56(35-38)62-53-23-11-8-20-50(53)59(65)68)33-42(32-40)48-18-6-3-15-45(48)39-27-30-66-57(36-39)63-54-24-12-9-21-51(54)60(66)69/h1-36H.
What are the key properties of 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one?
7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one has a molecular weight of 888.99 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 134191367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).