4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C70H46N6 — CID 89055073

IUPAC4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)c2ccc3c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)c5)c4)nc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C70H46N6/c1-3-22-45(4-2)61-43-59(46-23-10-5-11-24-46)55-37-39-57-63(73-69(49-29-16-8-17-30-49)75-67(57)65(55)71-61)53-35-20-33-51(41-53)52-34-21-36-54(42-52)64-58-40-38-56-60(47-25-12-6-13-26-47)44-62(48-27-14-7-15-28-48)72-66(56)68(58)76-70(74-64)50-31-18-9-19-32-50/h3-44H,1-2H2/b45-22+
InChIKeyKHGZTZYLXDYQJM-FZKLNCOPSA-N
MW971.18 g/mol
LogP17.76
Rot. Bonds11

About 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 89055073) has the molecular formula C70H46N6 and a molecular weight of 971.18 g/mol. Its IUPAC name is 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID89055073
Molecular FormulaC70H46N6
Molecular Weight971.18 g/mol
Exact Mass970.38
IUPAC Name4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)c2ccc3c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)c5)c4)nc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C70H46N6/c1-3-22-45(4-2)61-43-59(46-23-10-5-11-24-46)55-37-39-57-63(73-69(49-29-16-8-17-30-49)75-67(57)65(55)71-61)53-35-20-33-51(41-53)52-34-21-36-54(42-52)64-58-40-38-56-60(47-25-12-6-13-26-47)44-62(48-27-14-7-15-28-48)72-66(56)68(58)76-70(74-64)50-31-18-9-19-32-50/h3-44H,1-2H2/b45-22+
InChIKeyKHGZTZYLXDYQJM-FZKLNCOPSA-N
XLogP17.76
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 89055073) is 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is C=C/C=C(\C=C)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-[(3E)-hexa-1,3,5-trien-3-yl]-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl]phenyl]phenyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is KHGZTZYLXDYQJM-FZKLNCOPSA-N. The full InChI is InChI=1S/C70H46N6/c1-3-22-45(4-2)61-43-59(46-23-10-5-11-24-46)55-37-39-57-63(73-69(49-29-16-8-17-30-49)75-67(57)65(55)71-61)53-35-20-33-51(41-53)52-34-21-36-54(42-52)64-58-40-38-56-60(47-25-12-6-13-26-47)44-62(48-27-14-7-15-28-48)72-66(56)68(58)76-70(74-64)50-31-18-9-19-32-50/h3-44H,1-2H2/b45-22+.
What are the key properties of 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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-[(3E)-hexa-1,3,5-trien-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 971.18 g/mol, XLogP of 17.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[9-[(3E)-hexa-1,3,5-trien-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 89055073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).