2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile

C58H28F6N4O2 — CID 139553753

IUPAC2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C58H28F6N4O2/c59-57(60,61)53-51(33-15-3-1-13-31(33)29-65)55(67-39-21-9-5-17-35(39)47-41(67)25-27-45-49(47)37-19-7-11-23-43(37)69-45)54(58(62,63)64)56(52(53)34-16-4-2-14-32(34)30-66)68-40-22-10-6-18-36(40)48-42(68)26-28-46-50(48)38-20-8-12-24-44(38)70-46/h1-28H
InChIKeyKXQOLYGDONCVDE-UHFFFAOYSA-N
MW926.88 g/mol
LogP16.79
Rot. Bonds4

About 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile

2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139553753) has the molecular formula C58H28F6N4O2 and a molecular weight of 926.88 g/mol. Its IUPAC name is 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID139553753
Molecular FormulaC58H28F6N4O2
Molecular Weight926.88 g/mol
Exact Mass926.21
IUPAC Name2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F
InChIInChI=1S/C58H28F6N4O2/c59-57(60,61)53-51(33-15-3-1-13-31(33)29-65)55(67-39-21-9-5-17-35(39)47-41(67)25-27-45-49(47)37-19-7-11-23-43(37)69-45)54(58(62,63)64)56(52(53)34-16-4-2-14-32(34)30-66)68-40-22-10-6-18-36(40)48-42(68)26-28-46-50(48)38-20-8-12-24-44(38)70-46/h1-28H
InChIKeyKXQOLYGDONCVDE-UHFFFAOYSA-N
XLogP16.79
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.88
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 139553753) is 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2C#N)c1C(F)(F)F.
What is the InChIKey of 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KXQOLYGDONCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H28F6N4O2/c59-57(60,61)53-51(33-15-3-1-13-31(33)29-65)55(67-39-21-9-5-17-35(39)47-41(67)25-27-45-49(47)37-19-7-11-23-43(37)69-45)54(58(62,63)64)56(52(53)34-16-4-2-14-32(34)30-66)68-40-22-10-6-18-36(40)48-42(68)26-28-46-50(48)38-20-8-12-24-44(38)70-46/h1-28H.
What are the key properties of 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile?
2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 926.88 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyanophenyl)-2,4-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)-3,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139553753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).