6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline

C55H40N4 — CID 146480662

About 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline

6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline (PubChem CID 146480662) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline
• PubChem CID: 146480662
• Molecular Formula: C55H40N4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.33
• IUPAC Name: 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline
• SMILES: C/C=C\C(=C/C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3-c3nc4ccccc4c4c5ccccc5n(-c5ccccc5)c34)cc2)n1
• InChI: InChI=1S/C55H40N4/c1-3-17-37(4-2)55-57-49(41-32-28-39(29-33-41)38-18-7-5-8-19-38)36-50(58-55)42-34-30-40(31-35-42)44-22-11-12-23-45(44)53-54-52(46-24-13-15-26-48(46)56-53)47-25-14-16-27-51(47)59(54)43-20-9-6-10-21-43/h3-36H,1-2H3/b17-3-,37-4+
• InChIKey: JUEYUKZWBGXNFP-CVAPFLOTSA-N
• XLogP: 14.44
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline?

The IUPAC name of 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline (CID 146480662) is 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline.

What is the SMILES notation for 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline?

The canonical SMILES for 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline is C/C=C\C(=C/C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3-c3nc4ccccc4c4c5ccccc5n(-c5ccccc5)c34)cc2)n1.

What is the InChIKey of 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline?

The InChIKey is JUEYUKZWBGXNFP-CVAPFLOTSA-N. The full InChI is InChI=1S/C55H40N4/c1-3-17-37(4-2)55-57-49(41-32-28-39(29-33-41)38-18-7-5-8-19-38)36-50(58-55)42-34-30-40(31-35-42)44-22-11-12-23-45(44)53-54-52(46-24-13-15-26-48(46)56-53)47-25-14-16-27-51(47)59(54)43-20-9-6-10-21-43/h3-36H,1-2H3/b17-3-,37-4+.

What are the key properties of 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline?

6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline has a molecular weight of 756.95 g/mol, XLogP of 14.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline is sourced from PubChem (CID 146480662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).