2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)

C28H14N7Ru — CID 165401557

IUPAC2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)
SMILESN#Cc1cnc(-c2ccc(-n3c4cc[c-]cc4c4ccccc43)c(-c3cnc(C#N)nc3)c2)nc1.[Ru+]
InChIInChI=1S/C28H14N7.Ru/c29-12-18-14-33-28(34-15-18)19-9-10-26(23(11-19)20-16-31-27(13-30)32-17-20)35-24-7-3-1-5-21(24)22-6-2-4-8-25(22)35;/h1,3-11,14-17H;/q-1;+1
InChIKeyLFYTWJOAUMODIJ-UHFFFAOYSA-N
MW549.54 g/mol
LogP5.24
Rot. Bonds3

About 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)

2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+) (PubChem CID 165401557) has the molecular formula C28H14N7Ru and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+).

Molecular Properties

Compound Name2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)
PubChem CID165401557
Molecular FormulaC28H14N7Ru
Molecular Weight549.54 g/mol
Exact Mass550.04
IUPAC Name2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)
SMILESN#Cc1cnc(-c2ccc(-n3c4cc[c-]cc4c4ccccc43)c(-c3cnc(C#N)nc3)c2)nc1.[Ru+]
InChIInChI=1S/C28H14N7.Ru/c29-12-18-14-33-28(34-15-18)19-9-10-26(23(11-19)20-16-31-27(13-30)32-17-20)35-24-7-3-1-5-21(24)22-6-2-4-8-25(22)35;/h1,3-11,14-17H;/q-1;+1
InChIKeyLFYTWJOAUMODIJ-UHFFFAOYSA-N
XLogP5.24
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))
CID 165401555
2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739748
9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171607162
2-[3-cyano-4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739699
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607155
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 164744322
2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607128
2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739753
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546458

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)?
The IUPAC name of 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+) (CID 165401557) is 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+).
What is the SMILES notation for 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)?
The canonical SMILES for 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+) is N#Cc1cnc(-c2ccc(-n3c4cc[c-]cc4c4ccccc43)c(-c3cnc(C#N)nc3)c2)nc1.[Ru+].
What is the InChIKey of 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)?
The InChIKey is LFYTWJOAUMODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N7.Ru/c29-12-18-14-33-28(34-15-18)19-9-10-26(23(11-19)20-16-31-27(13-30)32-17-20)35-24-7-3-1-5-21(24)22-6-2-4-8-25(22)35;/h1,3-11,14-17H;/q-1;+1.
What are the key properties of 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)?
2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+) has a molecular weight of 549.54 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+) is sourced from PubChem (CID 165401557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).