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

C46H27N5S — CID 170267777

IUPAC2-[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
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C46H27N5S/c47-28-32-17-7-8-18-33(32)36-27-31(46-49-44(29-13-3-1-4-14-29)48-45(50-46)30-15-5-2-6-16-30)23-24-38(36)51-37-21-11-9-19-34(37)42-39(51)25-26-41-43(42)35-20-10-12-22-40(35)52-41/h1-27H
InChIKeyIPWQEOQSVMITSY-UHFFFAOYSA-N
MW681.82 g/mol
LogP11.88
Rot. Bonds5

About 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

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 (PubChem CID 170267777) has the molecular formula C46H27N5S and a molecular weight of 681.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170267777
Molecular FormulaC46H27N5S
Molecular Weight681.82 g/mol
Exact Mass681.20
IUPAC Name2-[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
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C46H27N5S/c47-28-32-17-7-8-18-33(32)36-27-31(46-49-44(29-13-3-1-4-14-29)48-45(50-46)30-15-5-2-6-16-30)23-24-38(36)51-37-21-11-9-19-34(37)42-39(51)25-26-41-43(42)35-20-10-12-22-40(35)52-41/h1-27H
InChIKeyIPWQEOQSVMITSY-UHFFFAOYSA-N
XLogP11.88
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
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
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
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)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 170267872
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138599667
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]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 163471446
14-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)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 163517732
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-4-(6-phenyldibenzothiophen-1-yl)carbazole
CID 164983690
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-1-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474878
5-[2-dibenzothiophen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 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?
The InChIKey is IPWQEOQSVMITSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5S/c47-28-32-17-7-8-18-33(32)36-27-31(46-49-44(29-13-3-1-4-14-29)48-45(50-46)30-15-5-2-6-16-30)23-24-38(36)51-37-21-11-9-19-34(37)42-39(51)25-26-41-43(42)35-20-10-12-22-40(35)52-41/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 681.82 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170267777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).