7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile

C50H30N6 — CID 167064229

IUPAC7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
SMILESN#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)nc1ccccc12
InChIInChI=1S/C50H30N6/c51-31-38-29-43-49(56-48(35-19-9-3-10-20-35)47(53-43)34-17-7-2-8-18-34)45-39-23-13-14-24-40(39)52-46(44(38)45)36-27-25-33(26-28-36)42-30-41(32-15-5-1-6-16-32)54-50(55-42)37-21-11-4-12-22-37/h1-30H
InChIKeyJYJADKZVXFTOAM-UHFFFAOYSA-N
MW714.83 g/mol
LogP11.99
Rot. Bonds6

About 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile

7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile (PubChem CID 167064229) has the molecular formula C50H30N6 and a molecular weight of 714.83 g/mol. Its IUPAC name is 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile.

Molecular Properties

Compound Name7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
PubChem CID167064229
Molecular FormulaC50H30N6
Molecular Weight714.83 g/mol
Exact Mass714.25
IUPAC Name7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
SMILESN#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)nc1ccccc12
InChIInChI=1S/C50H30N6/c51-31-38-29-43-49(56-48(35-19-9-3-10-20-35)47(53-43)34-17-7-2-8-18-34)45-39-23-13-14-24-40(39)52-46(44(38)45)36-27-25-33(26-28-36)42-30-41(32-15-5-1-6-16-32)54-50(55-42)37-21-11-4-12-22-37/h1-30H
InChIKeyJYJADKZVXFTOAM-UHFFFAOYSA-N
XLogP11.99
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.83
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
5-[4-(11-cyano-2,3-diphenylpyrazino[2,3-i]phenanthridin-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 167064151
7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
CID 167064086
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
2,3-diphenyl-5-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064200
2,3-bis(4-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064099
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenyl-6-(trifluoromethyl)pyrazino[2,3-k]phenanthridine
CID 167064149
7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 164767619

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?
The IUPAC name of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile (CID 167064229) is 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile.
What is the SMILES notation for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?
The canonical SMILES for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile is N#Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2c2c1c(-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)nc1ccccc12.
What is the InChIKey of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?
The InChIKey is JYJADKZVXFTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6/c51-31-38-29-43-49(56-48(35-19-9-3-10-20-35)47(53-43)34-17-7-2-8-18-34)45-39-23-13-14-24-40(39)52-46(44(38)45)36-27-25-33(26-28-36)42-30-41(32-15-5-1-6-16-32)54-50(55-42)37-21-11-4-12-22-37/h1-30H.
What are the key properties of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile?
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile has a molecular weight of 714.83 g/mol, XLogP of 11.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile is sourced from PubChem (CID 167064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).