3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine

C50H36N4 — CID 130393659

IUPAC3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine
SMILESC/C=C\C=C/c1nc2c(cc1C)c(-c1ccc(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc5ccccc45)c3)cc1)nc1ccccc12
InChIInChI=1S/C50H36N4/c1-3-4-6-23-44-33(2)30-43-47(52-45-24-11-10-22-42(45)49(43)51-44)36-28-26-35(27-29-36)37-17-13-19-39(31-37)48-41-21-9-12-25-46(41)53-50(54-48)40-20-14-18-38(32-40)34-15-7-5-8-16-34/h3-32H,1-2H3/b4-3-,23-6-
InChIKeyVWHBSJNTPZXULT-DTFQWTNUSA-N
MW692.87 g/mol
LogP12.96
Rot. Bonds7

About 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine

3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine (PubChem CID 130393659) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine
PubChem CID130393659
Molecular FormulaC50H36N4
Molecular Weight692.87 g/mol
Exact Mass692.29
IUPAC Name3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine
SMILESC/C=C\C=C/c1nc2c(cc1C)c(-c1ccc(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc5ccccc45)c3)cc1)nc1ccccc12
InChIInChI=1S/C50H36N4/c1-3-4-6-23-44-33(2)30-43-47(52-45-24-11-10-22-42(45)49(43)51-44)36-28-26-35(27-29-36)37-17-13-19-39(31-37)48-41-21-9-12-25-46(41)53-50(54-48)40-20-14-18-38(32-40)34-15-7-5-8-16-34/h3-32H,1-2H3/b4-3-,23-6-
InChIKeyVWHBSJNTPZXULT-DTFQWTNUSA-N
XLogP12.96
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine?
The IUPAC name of 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine (CID 130393659) is 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine.
What is the SMILES notation for 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine?
The canonical SMILES for 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine is C/C=C\C=C/c1nc2c(cc1C)c(-c1ccc(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc5ccccc45)c3)cc1)nc1ccccc12.
What is the InChIKey of 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine?
The InChIKey is VWHBSJNTPZXULT-DTFQWTNUSA-N. The full InChI is InChI=1S/C50H36N4/c1-3-4-6-23-44-33(2)30-43-47(52-45-24-11-10-22-42(45)49(43)51-44)36-28-26-35(27-29-36)37-17-13-19-39(31-37)48-41-21-9-12-25-46(41)53-50(54-48)40-20-14-18-38(32-40)34-15-7-5-8-16-34/h3-32H,1-2H3/b4-3-,23-6-.
What are the key properties of 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine?
3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine has a molecular weight of 692.87 g/mol, XLogP of 12.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-5-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[h][1,6]naphthyridine is sourced from PubChem (CID 130393659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).