5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile

C43H26N2S — CID 138612551

IUPAC5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccccc2)ccc1-c1cccc(-c2cccc(-c3cc4c5c(c3)c3ccccc3n5-c3ccccc3S4)c2)c1
InChIInChI=1S/C43H26N2S/c44-27-35-24-32(28-10-2-1-3-11-28)20-21-36(35)33-15-9-13-30(23-33)29-12-8-14-31(22-29)34-25-38-37-16-4-5-17-39(37)45-40-18-6-7-19-41(40)46-42(26-34)43(38)45/h1-26H
InChIKeyWIFVMLAWYKZXNG-UHFFFAOYSA-N
MW602.76 g/mol
LogP11.79
Rot. Bonds4

About 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile

5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile (PubChem CID 138612551) has the molecular formula C43H26N2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile
PubChem CID138612551
Molecular FormulaC43H26N2S
Molecular Weight602.76 g/mol
Exact Mass602.18
IUPAC Name5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccccc2)ccc1-c1cccc(-c2cccc(-c3cc4c5c(c3)c3ccccc3n5-c3ccccc3S4)c2)c1
InChIInChI=1S/C43H26N2S/c44-27-35-24-32(28-10-2-1-3-11-28)20-21-36(35)33-15-9-13-30(23-33)29-12-8-14-31(22-29)34-25-38-37-16-4-5-17-39(37)45-40-18-6-7-19-41(40)46-42(26-34)43(38)45/h1-26H
InChIKeyWIFVMLAWYKZXNG-UHFFFAOYSA-N
XLogP11.79
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile with MolForge

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Related Compounds

5-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzonitrile
CID 155079678
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1-carbonitrile
CID 155080592
4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795212
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 155081310
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
2-[2-cyano-4-(2,6-diphenylcarbazol-9-yl)phenyl]-5-(2,6-diphenylcarbazol-9-yl)benzonitrile;5-[3-cyano-4-(2,6-diphenylcarbazol-9-yl)phenyl]-2-(2,6-diphenylcarbazol-9-yl)benzonitrile
CID 159321187
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 138579613
2,5-bis(9-phenylcarbazol-3-yl)benzonitrile;4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile;3-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 159883869
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627715
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile (CID 138612551) is 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile is N#Cc1cc(-c2ccccc2)ccc1-c1cccc(-c2cccc(-c3cc4c5c(c3)c3ccccc3n5-c3ccccc3S4)c2)c1.
What is the InChIKey of 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile?
The InChIKey is WIFVMLAWYKZXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S/c44-27-35-24-32(28-10-2-1-3-11-28)20-21-36(35)33-15-9-13-30(23-33)29-12-8-14-31(22-29)34-25-38-37-16-4-5-17-39(37)45-40-18-6-7-19-41(40)46-42(26-34)43(38)45/h1-26H.
What are the key properties of 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile?
5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile has a molecular weight of 602.76 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138612551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).