4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C53H29F2N11 — CID 142489522

IUPAC4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2cc(F)cc(F)c2)cc1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C53H29F2N11/c54-37-21-35(22-38(55)28-37)43-29-44(65-45-23-31(50-57-13-1-14-58-50)5-9-39(45)40-10-6-32(24-46(40)65)51-59-15-2-16-60-51)36(30-56)27-49(43)66-47-25-33(52-61-17-3-18-62-52)7-11-41(47)42-12-8-34(26-48(42)66)53-63-19-4-20-64-53/h1-29H
InChIKeyOBXLEEIACKFPCY-UHFFFAOYSA-N
MW857.89 g/mol
LogP11.53
Rot. Bonds7

About 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 142489522) has the molecular formula C53H29F2N11 and a molecular weight of 857.89 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID142489522
Molecular FormulaC53H29F2N11
Molecular Weight857.89 g/mol
Exact Mass857.26
IUPAC Name4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2cc(F)cc(F)c2)cc1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C53H29F2N11/c54-37-21-35(22-38(55)28-37)43-29-44(65-45-23-31(50-57-13-1-14-58-50)5-9-39(45)40-10-6-32(24-46(40)65)51-59-15-2-16-60-51)36(30-56)27-49(43)66-47-25-33(52-61-17-3-18-62-52)7-11-41(47)42-12-8-34(26-48(42)66)53-63-19-4-20-64-53/h1-29H
InChIKeyOBXLEEIACKFPCY-UHFFFAOYSA-N
XLogP11.53
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.89
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 142489522) is 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2cc(F)cc(F)c2)cc1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21.
What is the InChIKey of 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is OBXLEEIACKFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29F2N11/c54-37-21-35(22-38(55)28-37)43-29-44(65-45-23-31(50-57-13-1-14-58-50)5-9-39(45)40-10-6-32(24-46(40)65)51-59-15-2-16-60-51)36(30-56)27-49(43)66-47-25-33(52-61-17-3-18-62-52)7-11-41(47)42-12-8-34(26-48(42)66)53-63-19-4-20-64-53/h1-29H.
What are the key properties of 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 857.89 g/mol, XLogP of 11.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142489522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).