14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C35H23F6NO — CID 118927713

IUPAC14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2cc3c4ccccc4n(-c4c(C(F)(F)F)cc(-c5ccccc5)cc4C(F)(F)F)c3cc21
InChIInChI=1S/C35H23F6NO/c1-33(2)24-13-7-9-15-30(24)43-31-18-23-22-12-6-8-14-28(22)42(29(23)19-25(31)33)32-26(34(36,37)38)16-21(17-27(32)35(39,40)41)20-10-4-3-5-11-20/h3-19H,1-2H3
InChIKeyVCBIVQMPSDJKQR-UHFFFAOYSA-N
MW587.56 g/mol
LogP10.92
Rot. Bonds2

About 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 118927713) has the molecular formula C35H23F6NO and a molecular weight of 587.56 g/mol. Its IUPAC name is 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID118927713
Molecular FormulaC35H23F6NO
Molecular Weight587.56 g/mol
Exact Mass587.17
IUPAC Name14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2cc3c4ccccc4n(-c4c(C(F)(F)F)cc(-c5ccccc5)cc4C(F)(F)F)c3cc21
InChIInChI=1S/C35H23F6NO/c1-33(2)24-13-7-9-15-30(24)43-31-18-23-22-12-6-8-14-28(22)42(29(23)19-25(31)33)32-26(34(36,37)38)16-21(17-27(32)35(39,40)41)20-10-4-3-5-11-20/h3-19H,1-2H3
InChIKeyVCBIVQMPSDJKQR-UHFFFAOYSA-N
XLogP10.92
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 118927713) is 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2Oc2cc3c4ccccc4n(-c4c(C(F)(F)F)cc(-c5ccccc5)cc4C(F)(F)F)c3cc21.
What is the InChIKey of 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is VCBIVQMPSDJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F6NO/c1-33(2)24-13-7-9-15-30(24)43-31-18-23-22-12-6-8-14-28(22)42(29(23)19-25(31)33)32-26(34(36,37)38)16-21(17-27(32)35(39,40)41)20-10-4-3-5-11-20/h3-19H,1-2H3.
What are the key properties of 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 587.56 g/mol, XLogP of 10.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-10-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 118927713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).