6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile

C56H36N7P — CID 164787116

IUPAC6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile
SMILES[C-]#[N+]C1=P(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)C(C#N)=CC(C#N)=C1
InChIInChI=1S/C56H36N7P/c1-59-56-37-40(38-57)36-47(39-58)64(56,45-32-28-43(29-33-45)62-52-24-12-8-20-48(52)60(41-16-4-2-5-17-41)49-21-9-13-25-53(49)62)46-34-30-44(31-35-46)63-54-26-14-10-22-50(54)61(42-18-6-3-7-19-42)51-23-11-15-27-55(51)63/h2-37H
InChIKeyGTDCJWFQLVBFCK-UHFFFAOYSA-N
MW837.93 g/mol
LogP14.08
Rot. Bonds6

About 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile

6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile (PubChem CID 164787116) has the molecular formula C56H36N7P and a molecular weight of 837.93 g/mol. Its IUPAC name is 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile.

Molecular Properties

Compound Name6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile
PubChem CID164787116
Molecular FormulaC56H36N7P
Molecular Weight837.93 g/mol
Exact Mass837.28
IUPAC Name6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile
SMILES[C-]#[N+]C1=P(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)C(C#N)=CC(C#N)=C1
InChIInChI=1S/C56H36N7P/c1-59-56-37-40(38-57)36-47(39-58)64(56,45-32-28-43(29-33-45)62-52-24-12-8-20-48(52)60(41-16-4-2-5-17-41)49-21-9-13-25-53(49)62)46-34-30-44(31-35-46)63-54-26-14-10-22-50(54)61(42-18-6-3-7-19-42)51-23-11-15-27-55(51)63/h2-37H
InChIKeyGTDCJWFQLVBFCK-UHFFFAOYSA-N
XLogP14.08
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.93
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile?
The IUPAC name of 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile (CID 164787116) is 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile.
What is the SMILES notation for 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile?
The canonical SMILES for 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile is [C-]#[N+]C1=P(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)C(C#N)=CC(C#N)=C1.
What is the InChIKey of 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile?
The InChIKey is GTDCJWFQLVBFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N7P/c1-59-56-37-40(38-57)36-47(39-58)64(56,45-32-28-43(29-33-45)62-52-24-12-8-20-48(52)60(41-16-4-2-5-17-41)49-21-9-13-25-53(49)62)46-34-30-44(31-35-46)63-54-26-14-10-22-50(54)61(42-18-6-3-7-19-42)51-23-11-15-27-55(51)63/h2-37H.
What are the key properties of 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile?
6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile has a molecular weight of 837.93 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1,1-bis[4-(10-phenylphenazin-5-yl)phenyl]-1λ5-phosphacyclohexa-2,4,6-triene-2,4-dicarbonitrile is sourced from PubChem (CID 164787116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).