4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C72H52N6 — CID 91477706

IUPAC4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESC=CC(=CCCCC)c1cc(-c2ccccc2)c2ccc3c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)c5)c4)nc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C72H52N6/c1-3-5-11-24-47(4-2)63-45-61(48-25-12-6-13-26-48)57-39-41-59-65(75-71(51-31-18-9-19-32-51)77-69(59)67(57)73-63)55-37-22-35-53(43-55)54-36-23-38-56(44-54)66-60-42-40-58-62(49-27-14-7-15-28-49)46-64(50-29-16-8-17-30-50)74-68(58)70(60)78-72(76-66)52-33-20-10-21-34-52/h4,6-10,12-46H,2-3,5,11H2,1H3
InChIKeyPWEMZUWRDYXYGX-UHFFFAOYSA-N
MW1001.25 g/mol
LogP18.76
Rot. Bonds13

About 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 91477706) has the molecular formula C72H52N6 and a molecular weight of 1001.25 g/mol. Its IUPAC name is 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID91477706
Molecular FormulaC72H52N6
Molecular Weight1001.25 g/mol
Exact Mass1000.43
IUPAC Name4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESC=CC(=CCCCC)c1cc(-c2ccccc2)c2ccc3c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)c5)c4)nc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C72H52N6/c1-3-5-11-24-47(4-2)63-45-61(48-25-12-6-13-26-48)57-39-41-59-65(75-71(51-31-18-9-19-32-51)77-69(59)67(57)73-63)55-37-22-35-53(43-55)54-36-23-38-56(44-54)66-60-42-40-58-62(49-27-14-7-15-28-49)46-64(50-29-16-8-17-30-50)74-68(58)70(60)78-72(76-66)52-33-20-10-21-34-52/h4,6-10,12-46H,2-3,5,11H2,1H3
InChIKeyPWEMZUWRDYXYGX-UHFFFAOYSA-N
XLogP18.76
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.25
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline with MolForge

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Related Compounds

1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
7-(4,6-Dimethylpyrimidin-2-yl)-2-methylquinoline
CID 44427384
3,7-Dimethyldibenzo[b,g][1,8]naphthyridin-11-amine
CID 865237
8-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155528067
Phenanthro[9,10-g]pteridine-11,13-diamine
CID 287230
Copper(1+), bis(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-N1,N10)-
CID 461589
10,10'-(5-(6-(1,1'-Biphenyl)-4-yl-2-phenyl-4-pyrimidinyl)-1,3-phenylene)bis(9,10-dihydro-9,9-dimethyl-acridine)
CID 145297643
6-[4-(Benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 44139182
6-[3-(Benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 44139427
Hexaazatrinaphthylene
CID 87114722
[5-Phenylneocuproine]2 Cu+
CID 461587
[4-Phenylneocuproine]2 Cu+
CID 461588

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 91477706) is 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is C=CC(=CCCCC)c1cc(-c2ccccc2)c2ccc3c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)c5)c4)nc(-c4ccccc4)nc3c2n1.
What is the InChIKey of 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is PWEMZUWRDYXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N6/c1-3-5-11-24-47(4-2)63-45-61(48-25-12-6-13-26-48)57-39-41-59-65(75-71(51-31-18-9-19-32-51)77-69(59)67(57)73-63)55-37-22-35-53(43-55)54-36-23-38-56(44-54)66-60-42-40-58-62(49-27-14-7-15-28-49)46-64(50-29-16-8-17-30-50)74-68(58)70(60)78-72(76-66)52-33-20-10-21-34-52/h4,6-10,12-46H,2-3,5,11H2,1H3.
What are the key properties of 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline has a molecular weight of 1001.25 g/mol, XLogP of 18.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(9-octa-1,3-dien-3-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 91477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).