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

C51H24N18 — CID 140878436

IUPAC5-[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
SMILES[C-]#[N+]c1ncc(-c2c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccncc3c3cnccc32)cn1
InChIInChI=1S/C51H24N18/c1-54-51-65-20-30(21-66-51)47-49(68-39-4-10-57-24-33(39)34-25-58-11-5-40(34)68)45(28-16-61-43(14-52)62-17-28)48(67-37-2-8-55-22-31(37)32-23-56-9-3-38(32)67)46(29-18-63-44(15-53)64-19-29)50(47)69-41-6-12-59-26-35(41)36-27-60-13-7-42(36)69/h2-13,16-27H
InChIKeySSKJSDQDZIGNEE-UHFFFAOYSA-N
MW888.88 g/mol
LogP9.01
Rot. Bonds6

About 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

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 (PubChem CID 140878436) has the molecular formula C51H24N18 and a molecular weight of 888.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID140878436
Molecular FormulaC51H24N18
Molecular Weight888.88 g/mol
Exact Mass888.24
IUPAC Name5-[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
SMILES[C-]#[N+]c1ncc(-c2c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccncc3c3cnccc32)cn1
InChIInChI=1S/C51H24N18/c1-54-51-65-20-30(21-66-51)47-49(68-39-4-10-57-24-33(39)34-25-58-11-5-40(34)68)45(28-16-61-43(14-52)62-17-28)48(67-37-2-8-55-22-31(37)32-23-56-9-3-38(32)67)46(29-18-63-44(15-53)64-19-29)50(47)69-41-6-12-59-26-35(41)36-27-60-13-7-42(36)69/h2-13,16-27H
InChIKeySSKJSDQDZIGNEE-UHFFFAOYSA-N
XLogP9.01
TPSA221.41 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.88
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878323
5-[2,4,6-tri(carbazol-9-yl)-3,5-bis(5-cyanopyrazin-2-yl)phenyl]pyrimidine-2-carbonitrile
CID 135135980
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
3-[2,3,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)-4-pyridinyl]benzonitrile
CID 170438068
4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850574
5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 164789137
CID 102142656
CID 102142656
8-hydroxy-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118518246
3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705042
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
CID 140878466
2-carbazol-9-yl-4-[4-(2-carbazol-9-yl-3-isocyanophenyl)-3-pyridinyl]benzonitrile
CID 155604034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ncc(-c2c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c(-n3c4ccncc4c4cnccc43)c(-c3cnc(C#N)nc3)c2-n2c3ccncc3c3cnccc32)cn1.
What is the InChIKey of 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?
The InChIKey is SSKJSDQDZIGNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24N18/c1-54-51-65-20-30(21-66-51)47-49(68-39-4-10-57-24-33(39)34-25-58-11-5-40(34)68)45(28-16-61-43(14-52)62-17-28)48(67-37-2-8-55-22-31(37)32-23-56-9-3-38(32)67)46(29-18-63-44(15-53)64-19-29)50(47)69-41-6-12-59-26-35(41)36-27-60-13-7-42(36)69/h2-13,16-27H.
What are the key properties of 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?
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 has a molecular weight of 888.88 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140878436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).