2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile

C57H29F3N4O2 — CID 139553769

IUPAC2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C57H29F3N4O2/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
InChIKeyAHWXSXRMFUXBKP-UHFFFAOYSA-N
MW858.88 g/mol
LogP15.78
Rot. Bonds4

About 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile

2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139553769) has the molecular formula C57H29F3N4O2 and a molecular weight of 858.88 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139553769
Molecular FormulaC57H29F3N4O2
Molecular Weight858.88 g/mol
Exact Mass858.22
IUPAC Name2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C57H29F3N4O2/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
InChIKeyAHWXSXRMFUXBKP-UHFFFAOYSA-N
XLogP15.78
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.88
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile (CID 139553769) is 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F.
What is the InChIKey of 2-[3-(2-cyanophenyl)-4,6-bis(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-nonaen-14-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is AHWXSXRMFUXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F3N4O2/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-oxa-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-oxa-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 858.88 g/mol, XLogP of 15.78, 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-oxa-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 139553769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).