5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile

C57H30N12 — CID 140878323

IUPAC5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
SMILES[C-]#[N+]c1ncc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c1-60-57-65-32-36(33-66-57)53-55(68-45-22-10-4-16-39(45)40-17-5-11-23-46(40)68)51(34-28-61-49(26-58)62-29-34)54(67-43-20-8-2-14-37(43)38-15-3-9-21-44(38)67)52(35-30-63-50(27-59)64-31-35)56(53)69-47-24-12-6-18-41(47)42-19-7-13-25-48(42)69/h2-25,28-33H
InChIKeyYYYYETISNOOEFD-UHFFFAOYSA-N
MW882.95 g/mol
LogP12.64
Rot. Bonds6

About 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile

5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 140878323) has the molecular formula C57H30N12 and a molecular weight of 882.95 g/mol. Its IUPAC name is 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
PubChem CID140878323
Molecular FormulaC57H30N12
Molecular Weight882.95 g/mol
Exact Mass882.27
IUPAC Name5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
SMILES[C-]#[N+]c1ncc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccccc3c3ccccc32)cn1
InChIInChI=1S/C57H30N12/c1-60-57-65-32-36(33-66-57)53-55(68-45-22-10-4-16-39(45)40-17-5-11-23-46(40)68)51(34-28-61-49(26-58)62-29-34)54(67-43-20-8-2-14-37(43)38-15-3-9-21-44(38)67)52(35-30-63-50(27-59)64-31-35)56(53)69-47-24-12-6-18-41(47)42-19-7-13-25-48(42)69/h2-25,28-33H
InChIKeyYYYYETISNOOEFD-UHFFFAOYSA-N
XLogP12.64
TPSA144.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.95
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)-2,4,6-tris(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878436
5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
CID 135135980
5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 164789137
6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
CID 140878466
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 164835709
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile (CID 140878323) is 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile is [C-]#[N+]c1ncc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccccc4c4ccccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccccc3c3ccccc32)cn1.
What is the InChIKey of 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is YYYYETISNOOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N12/c1-60-57-65-32-36(33-66-57)53-55(68-45-22-10-4-16-39(45)40-17-5-11-23-46(40)68)51(34-28-61-49(26-58)62-29-34)54(67-43-20-8-2-14-37(43)38-15-3-9-21-44(38)67)52(35-30-63-50(27-59)64-31-35)56(53)69-47-24-12-6-18-41(47)42-19-7-13-25-48(42)69/h2-25,28-33H.
What are the key properties of 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile?
5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 882.95 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 140878323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).