4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C63H41N7 — CID 58049666

IUPAC4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESCn1cc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1-c1nc(-c2ccccc2)nc2c1ccc1c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C63H41N7/c1-70-39-46(56-49-34-32-47-51(40-20-8-2-9-21-40)37-53(42-24-12-4-13-25-42)64-58(47)60(49)68-62(66-56)44-28-16-6-17-29-44)36-55(70)57-50-35-33-48-52(41-22-10-3-11-23-41)38-54(43-26-14-5-15-27-43)65-59(48)61(50)69-63(67-57)45-30-18-7-19-31-45/h2-39H,1H3
InChIKeyQUYGAOYHRWDPCD-UHFFFAOYSA-N
MW896.07 g/mol
LogP15.34
Rot. Bonds8

About 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 58049666) has the molecular formula C63H41N7 and a molecular weight of 896.07 g/mol. Its IUPAC name is 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID58049666
Molecular FormulaC63H41N7
Molecular Weight896.07 g/mol
Exact Mass895.34
IUPAC Name4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESCn1cc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1-c1nc(-c2ccccc2)nc2c1ccc1c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C63H41N7/c1-70-39-46(56-49-34-32-47-51(40-20-8-2-9-21-40)37-53(42-24-12-4-13-25-42)64-58(47)60(49)68-62(66-56)44-28-16-6-17-29-44)36-55(70)57-50-35-33-48-52(41-22-10-3-11-23-41)38-54(43-26-14-5-15-27-43)65-59(48)61(50)69-63(67-57)45-30-18-7-19-31-45/h2-39H,1H3
InChIKeyQUYGAOYHRWDPCD-UHFFFAOYSA-N
XLogP15.34
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.07
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 58049666) is 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is Cn1cc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1-c1nc(-c2ccccc2)nc2c1ccc1c(-c3ccccc3)cc(-c3ccccc3)nc12.
What is the InChIKey of 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is QUYGAOYHRWDPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N7/c1-70-39-46(56-49-34-32-47-51(40-20-8-2-9-21-40)37-53(42-24-12-4-13-25-42)64-58(47)60(49)68-62(66-56)44-28-16-6-17-29-44)36-55(70)57-50-35-33-48-52(41-22-10-3-11-23-41)38-54(43-26-14-5-15-27-43)65-59(48)61(50)69-63(67-57)45-30-18-7-19-31-45/h2-39H,1H3.
What are the key properties of 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline has a molecular weight of 896.07 g/mol, XLogP of 15.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).