3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C50H34F2N4 — CID 134591914

IUPAC3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(C4C=C(c5ccncc5)C=C(c5ccncc5)C4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H34F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-26,28,38H,27H2,1-2H3
InChIKeyVUKJUZSJVRQCEO-UHFFFAOYSA-N
MW728.85 g/mol
LogP12.76
Rot. Bonds5

About 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134591914) has the molecular formula C50H34F2N4 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134591914
Molecular FormulaC50H34F2N4
Molecular Weight728.85 g/mol
Exact Mass728.28
IUPAC Name3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(C4C=C(c5ccncc5)C=C(c5ccncc5)C4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H34F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-26,28,38H,27H2,1-2H3
InChIKeyVUKJUZSJVRQCEO-UHFFFAOYSA-N
XLogP12.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134591914) is 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(C4C=C(c5ccncc5)C=C(c5ccncc5)C4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is VUKJUZSJVRQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-26,28,38H,27H2,1-2H3.
What are the key properties of 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 728.85 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dipyridin-4-ylcyclohexa-2,4-dien-1-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).