4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

C42H23N5S — CID 163547620

IUPAC4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C42H23N5S/c1-44-32-24-28(41-31(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-34(32)47-33-18-10-8-16-29(33)38-35(47)22-23-37-39(38)30-17-9-11-19-36(30)48-37/h2-24H
InChIKeyUPILMZSIDGWNLF-UHFFFAOYSA-N
MW629.75 g/mol
LogP11.37
Rot. Bonds4

About 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163547620) has the molecular formula C42H23N5S and a molecular weight of 629.75 g/mol. Its IUPAC name is 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163547620
Molecular FormulaC42H23N5S
Molecular Weight629.75 g/mol
Exact Mass629.17
IUPAC Name4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C42H23N5S/c1-44-32-24-28(41-31(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-34(32)47-33-18-10-8-16-29(33)38-35(47)22-23-37-39(38)30-17-9-11-19-36(30)48-37/h2-24H
InChIKeyUPILMZSIDGWNLF-UHFFFAOYSA-N
XLogP11.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile;4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163547619
4-isocyano-2,5-bis(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 153461967
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 170253789
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 170444505
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 170267777
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 153460114
4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
CID 171745749
5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170267822
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
CID 140903137

Frequently Asked Questions

What is the IUPAC name of 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (CID 163547620) is 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is UPILMZSIDGWNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5S/c1-44-32-24-28(41-31(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-34(32)47-33-18-10-8-16-29(33)38-35(47)22-23-37-39(38)30-17-9-11-19-36(30)48-37/h2-24H.
What are the key properties of 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 629.75 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163547620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).