4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile

C41H25F6N3O2 — CID 134287529

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1
InChIInChI=1S/C41H25F6N3O2/c1-51-27-11-13-31-29-7-3-5-9-34(29)49(38(31)20-27)36-17-24(23-15-25(40(42,43)44)19-26(16-23)41(45,46)47)18-37(33(36)22-48)50-35-10-6-4-8-30(35)32-14-12-28(52-2)21-39(32)50/h3-21H,1-2H3
InChIKeySRQYBEIOUSLHPK-UHFFFAOYSA-N
MW705.66 g/mol
LogP11.47
Rot. Bonds5

About 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile (PubChem CID 134287529) has the molecular formula C41H25F6N3O2 and a molecular weight of 705.66 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile
PubChem CID134287529
Molecular FormulaC41H25F6N3O2
Molecular Weight705.66 g/mol
Exact Mass705.19
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1
InChIInChI=1S/C41H25F6N3O2/c1-51-27-11-13-31-29-7-3-5-9-34(29)49(38(31)20-27)36-17-24(23-15-25(40(42,43)44)19-26(16-23)41(45,46)47)18-37(33(36)22-48)50-35-10-6-4-8-30(35)32-14-12-28(52-2)21-39(32)50/h3-21H,1-2H3
InChIKeySRQYBEIOUSLHPK-UHFFFAOYSA-N
XLogP11.47
TPSA52.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.66
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile (CID 134287529) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile is COc1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-n4c5ccccc5c5ccc(OC)cc54)c3C#N)c2c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile?
The InChIKey is SRQYBEIOUSLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N3O2/c1-51-27-11-13-31-29-7-3-5-9-34(29)49(38(31)20-27)36-17-24(23-15-25(40(42,43)44)19-26(16-23)41(45,46)47)18-37(33(36)22-48)50-35-10-6-4-8-30(35)32-14-12-28(52-2)21-39(32)50/h3-21H,1-2H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile has a molecular weight of 705.66 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(2-methoxycarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).