2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile

C57H29F3N4S2 — CID 139553740

IUPAC2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C57H29F3N4S2/c58-57(59,60)56-52(34-15-3-1-13-32(34)30-61)44(63-40-21-9-5-17-36(40)50-42(63)25-27-48-54(50)38-19-7-11-23-46(38)65-48)29-45(53(56)35-16-4-2-14-33(35)31-62)64-41-22-10-6-18-37(41)51-43(64)26-28-49-55(51)39-20-8-12-24-47(39)66-49/h1-29H
InChIKeyLDHSPIGORFCSAQ-UHFFFAOYSA-N
MW891.02 g/mol
LogP16.71
Rot. Bonds4

About 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile

2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139553740) has the molecular formula C57H29F3N4S2 and a molecular weight of 891.02 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139553740
Molecular FormulaC57H29F3N4S2
Molecular Weight891.02 g/mol
Exact Mass890.18
IUPAC Name2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C57H29F3N4S2/c58-57(59,60)56-52(34-15-3-1-13-32(34)30-61)44(63-40-21-9-5-17-36(40)50-42(63)25-27-48-54(50)38-19-7-11-23-46(38)65-48)29-45(53(56)35-16-4-2-14-33(35)31-62)64-41-22-10-6-18-37(41)51-43(64)26-28-49-55(51)39-20-8-12-24-47(39)66-49/h1-29H
InChIKeyLDHSPIGORFCSAQ-UHFFFAOYSA-N
XLogP16.71
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.02
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile with MolForge

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Related Compounds

14-[3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)-5-(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]-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 163627548
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
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
2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328788
5-carbazol-9-yl-3-(3-carbazol-9-ylcarbazol-9-yl)-2-dibenzothiophen-1-ylbenzonitrile
CID 175634748
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
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 139553755
9-[9-(4-cyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-4-carbonitrile
CID 118396582
4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4,5-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 174182748
9-[2-[2-(18-isocyano-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-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile (CID 139553740) is 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F.
What is the InChIKey of 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LDHSPIGORFCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F3N4S2/c58-57(59,60)56-52(34-15-3-1-13-32(34)30-61)44(63-40-21-9-5-17-36(40)50-42(63)25-27-48-54(50)38-19-7-11-23-46(38)65-48)29-45(53(56)35-16-4-2-14-33(35)31-62)64-41-22-10-6-18-37(41)51-43(64)26-28-49-55(51)39-20-8-12-24-47(39)66-49/h1-29H.
What are the key properties of 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 891.02 g/mol, XLogP of 16.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-4,6-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)-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139553740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).