9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole

C45H28F2N6 — CID 159302244

IUPAC9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
SMILESCc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2cc(F)cc(F)c2)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H28F2N6/c1-27-38(52-39-10-4-2-8-34(39)36-24-28(12-15-41(36)52)44-48-18-6-19-49-44)17-14-33(30-22-31(46)26-32(47)23-30)43(27)53-40-11-5-3-9-35(40)37-25-29(13-16-42(37)53)45-50-20-7-21-51-45/h2-26H,1H3
InChIKeySCBRKZLOQROSPU-UHFFFAOYSA-N
MW690.76 g/mol
LogP11.05
Rot. Bonds5

About 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole

9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole (PubChem CID 159302244) has the molecular formula C45H28F2N6 and a molecular weight of 690.76 g/mol. Its IUPAC name is 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
PubChem CID159302244
Molecular FormulaC45H28F2N6
Molecular Weight690.76 g/mol
Exact Mass690.23
IUPAC Name9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
SMILESCc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2cc(F)cc(F)c2)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H28F2N6/c1-27-38(52-39-10-4-2-8-34(39)36-24-28(12-15-41(36)52)44-48-18-6-19-49-44)17-14-33(30-22-31(46)26-32(47)23-30)43(27)53-40-11-5-3-9-35(40)37-25-29(13-16-42(37)53)45-50-20-7-21-51-45/h2-26H,1H3
InChIKeySCBRKZLOQROSPU-UHFFFAOYSA-N
XLogP11.05
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-(3,5-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
CID 148709350
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
9-[3-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(3,5-difluorophenyl)-2-methylphenyl]-2,7-bis(6-phenyl-2-pyridinyl)carbazole
CID 158229713
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138565238
9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 158882715
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
CID 142489616
4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146982199
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
CID 138565345
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-methylphenyl)carbazole
CID 138565349
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole
CID 146414962
2,7-di(carbazol-9-yl)-9-[3-[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenyl]carbazole;methane;9-[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)-3-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazole
CID 162161860

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole?
The IUPAC name of 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole (CID 159302244) is 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole?
The canonical SMILES for 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole is Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2cc(F)cc(F)c2)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole?
The InChIKey is SCBRKZLOQROSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F2N6/c1-27-38(52-39-10-4-2-8-34(39)36-24-28(12-15-41(36)52)44-48-18-6-19-49-44)17-14-33(30-22-31(46)26-32(47)23-30)43(27)53-40-11-5-3-9-35(40)37-25-29(13-16-42(37)53)45-50-20-7-21-51-45/h2-26H,1H3.
What are the key properties of 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole?
9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole has a molecular weight of 690.76 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 159302244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).