3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C55H35F2N5 — CID 134595957

IUPAC3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C55H35F2N5/c1-32-47-43-15-9-10-16-45(43)58-51(35-21-26-41(56)27-22-35)49(47)33(2)48-44-30-25-40(31-46(44)59-52(50(32)48)36-23-28-42(57)29-24-36)34-17-19-39(20-18-34)55-61-53(37-11-5-3-6-12-37)60-54(62-55)38-13-7-4-8-14-38/h3-31H,1-2H3
InChIKeyVEVBZDOBTXBBOK-UHFFFAOYSA-N
MW803.92 g/mol
LogP14.17
Rot. Bonds6

About 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595957) has the molecular formula C55H35F2N5 and a molecular weight of 803.92 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134595957
Molecular FormulaC55H35F2N5
Molecular Weight803.92 g/mol
Exact Mass803.29
IUPAC Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C55H35F2N5/c1-32-47-43-15-9-10-16-45(43)58-51(35-21-26-41(56)27-22-35)49(47)33(2)48-44-30-25-40(31-46(44)59-52(50(32)48)36-23-28-42(57)29-24-36)34-17-19-39(20-18-34)55-61-53(37-11-5-3-6-12-37)60-54(62-55)38-13-7-4-8-14-38/h3-31H,1-2H3
InChIKeyVEVBZDOBTXBBOK-UHFFFAOYSA-N
XLogP14.17
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595957) is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is VEVBZDOBTXBBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35F2N5/c1-32-47-43-15-9-10-16-45(43)58-51(35-21-26-41(56)27-22-35)49(47)33(2)48-44-30-25-40(31-46(44)59-52(50(32)48)36-23-28-42(57)29-24-36)34-17-19-39(20-18-34)55-61-53(37-11-5-3-6-12-37)60-54(62-55)38-13-7-4-8-14-38/h3-31H,1-2H3.
What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 803.92 g/mol, XLogP of 14.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).