3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C56H36F2N4 — CID 134595915

IUPAC3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C56H36F2N4/c1-33-50-44-18-9-10-19-46(44)59-54(37-20-25-42(57)26-21-37)52(50)34(2)51-45-29-24-40(31-49(45)60-55(53(33)51)38-22-27-43(58)28-23-38)39-16-11-17-41(30-39)56-61-47(35-12-5-3-6-13-35)32-48(62-56)36-14-7-4-8-15-36/h3-32H,1-2H3
InChIKeyJOOLPWXMOAHWCB-UHFFFAOYSA-N
MW802.93 g/mol
LogP14.78
Rot. Bonds6

About 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595915) has the molecular formula C56H36F2N4 and a molecular weight of 802.93 g/mol. Its IUPAC name is 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134595915
Molecular FormulaC56H36F2N4
Molecular Weight802.93 g/mol
Exact Mass802.29
IUPAC Name3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C56H36F2N4/c1-33-50-44-18-9-10-19-46(44)59-54(37-20-25-42(57)26-21-37)52(50)34(2)51-45-29-24-40(31-49(45)60-55(53(33)51)38-22-27-43(58)28-23-38)39-16-11-17-41(30-39)56-61-47(35-12-5-3-6-13-35)32-48(62-56)36-14-7-4-8-15-36/h3-32H,1-2H3
InChIKeyJOOLPWXMOAHWCB-UHFFFAOYSA-N
XLogP14.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 514.78
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-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595915) is 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is JOOLPWXMOAHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36F2N4/c1-33-50-44-18-9-10-19-46(44)59-54(37-20-25-42(57)26-21-37)52(50)34(2)51-45-29-24-40(31-49(45)60-55(53(33)51)38-22-27-43(58)28-23-38)39-16-11-17-41(30-39)56-61-47(35-12-5-3-6-13-35)32-48(62-56)36-14-7-4-8-15-36/h3-32H,1-2H3.
What are the key properties of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 802.93 g/mol, XLogP of 14.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).