12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine

C40H24N4O — CID 129122977

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7oc6c45)cc3)n2)cc1
InChIInChI=1S/C40H24N4O/c1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)36-35-31(29-15-7-9-17-33(29)41-36)23-24-32-30-16-8-10-18-34(30)45-37(32)35/h1-24H
InChIKeyLFPZBZFDMRBSLL-UHFFFAOYSA-N
MW576.66 g/mol
LogP10.14
Rot. Bonds4

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine (PubChem CID 129122977) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
PubChem CID129122977
Molecular FormulaC40H24N4O
Molecular Weight576.66 g/mol
Exact Mass576.20
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7oc6c45)cc3)n2)cc1
InChIInChI=1S/C40H24N4O/c1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)36-35-31(29-15-7-9-17-33(29)41-36)23-24-32-30-16-8-10-18-34(30)45-37(32)35/h1-24H
InChIKeyLFPZBZFDMRBSLL-UHFFFAOYSA-N
XLogP10.14
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine (CID 129122977) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c7ccccc7oc6c45)cc3)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?
The InChIKey is LFPZBZFDMRBSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O/c1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)36-35-31(29-15-7-9-17-33(29)41-36)23-24-32-30-16-8-10-18-34(30)45-37(32)35/h1-24H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine has a molecular weight of 576.66 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine is sourced from PubChem (CID 129122977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).