2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline

C70H44N6 — CID 58049692

IUPAC2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccccc9)nc78)c6)c5)nc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C70H44N6/c1-7-21-45(22-8-1)59-43-61(47-25-11-3-12-26-47)71-65-55(59)37-39-57-63(73-69(75-67(57)65)49-29-15-5-16-30-49)53-35-19-33-51(41-53)52-34-20-36-54(42-52)64-58-40-38-56-60(46-23-9-2-10-24-46)44-62(48-27-13-4-14-28-48)72-66(56)68(58)76-70(74-64)50-31-17-6-18-32-50/h1-44H
InChIKeyREMYWNJRUABYAM-UHFFFAOYSA-N
MW969.16 g/mol
LogP17.67
Rot. Bonds9

About 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline

2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline (PubChem CID 58049692) has the molecular formula C70H44N6 and a molecular weight of 969.16 g/mol. Its IUPAC name is 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline
PubChem CID58049692
Molecular FormulaC70H44N6
Molecular Weight969.16 g/mol
Exact Mass968.36
IUPAC Name2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccccc9)nc78)c6)c5)nc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C70H44N6/c1-7-21-45(22-8-1)59-43-61(47-25-11-3-12-26-47)71-65-55(59)37-39-57-63(73-69(75-67(57)65)49-29-15-5-16-30-49)53-35-19-33-51(41-53)52-34-20-36-54(42-52)64-58-40-38-56-60(46-23-9-2-10-24-46)44-62(48-27-13-4-14-28-48)72-66(56)68(58)76-70(74-64)50-31-17-6-18-32-50/h1-44H
InChIKeyREMYWNJRUABYAM-UHFFFAOYSA-N
XLogP17.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.16
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline?
The IUPAC name of 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline (CID 58049692) is 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline.
What is the SMILES notation for 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline?
The canonical SMILES for 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7ccc7c(-c9ccccc9)cc(-c9ccccc9)nc78)c6)c5)nc(-c5ccccc5)nc4c3n2)cc1.
What is the InChIKey of 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline?
The InChIKey is REMYWNJRUABYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N6/c1-7-21-45(22-8-1)59-43-61(47-25-11-3-12-26-47)71-65-55(59)37-39-57-63(73-69(75-67(57)65)49-29-15-5-16-30-49)53-35-19-33-51(41-53)52-34-20-36-54(42-52)64-58-40-38-56-60(46-23-9-2-10-24-46)44-62(48-27-13-4-14-28-48)72-66(56)68(58)76-70(74-64)50-31-17-6-18-32-50/h1-44H.
What are the key properties of 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline?
2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline has a molecular weight of 969.16 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9-triphenyl-4-[3-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]pyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).