3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane

C35H36F2N4 — CID 145333364

IUPAC3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane
SMILESCC.Cc1nc(-c2ccc3c(c2)c2cc(F)ccc2n3-c2ccc(F)cc2)n(-c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C33H30F2N4.C2H6/c1-19(2)26-7-6-8-27(20(3)4)32(26)39-33(36-21(5)37-39)22-9-15-30-28(17-22)29-18-24(35)12-16-31(29)38(30)25-13-10-23(34)11-14-25;1-2/h6-20H,1-5H3;1-2H3
InChIKeyNLTPFFURUIFRQI-UHFFFAOYSA-N
MW550.70 g/mol
LogP9.89
Rot. Bonds5

About 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane

3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane (PubChem CID 145333364) has the molecular formula C35H36F2N4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane.

Molecular Properties

Compound Name3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane
PubChem CID145333364
Molecular FormulaC35H36F2N4
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane
SMILESCC.Cc1nc(-c2ccc3c(c2)c2cc(F)ccc2n3-c2ccc(F)cc2)n(-c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C33H30F2N4.C2H6/c1-19(2)26-7-6-8-27(20(3)4)32(26)39-33(36-21(5)37-39)22-9-15-30-28(17-22)29-18-24(35)12-16-31(29)38(30)25-13-10-23(34)11-14-25;1-2/h6-20H,1-5H3;1-2H3
InChIKeyNLTPFFURUIFRQI-UHFFFAOYSA-N
XLogP9.89
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butane;3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)-2-(2-methylbutan-2-yl)carbazole;fluoromethane
CID 145333355
9-[4-[4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(4-fluorophenyl)carbazole;ethane
CID 142805188
9-[4-[4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(4-fluorophenyl)carbazole
CID 23534185
3-fluoro-9-[4-[4-(3-fluorocarbazol-9-yl)phenyl]phenyl]carbazole
CID 23534181
3,6-bis[6-fluoro-9-(4-fluorophenyl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59307012
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
CID 172510862
CID 172510862
3-[10-(4-fluorophenyl)anthracen-9-yl]-9-phenylcarbazole
CID 170395491
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
5-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795334
9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-fluorocarbazole
CID 58750647
9-(3-fluorophenyl)-3,6-di(propan-2-yl)carbazole
CID 154631744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane?
The IUPAC name of 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane (CID 145333364) is 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane.
What is the SMILES notation for 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane?
The canonical SMILES for 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane is CC.Cc1nc(-c2ccc3c(c2)c2cc(F)ccc2n3-c2ccc(F)cc2)n(-c2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane?
The InChIKey is NLTPFFURUIFRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4.C2H6/c1-19(2)26-7-6-8-27(20(3)4)32(26)39-33(36-21(5)37-39)22-9-15-30-28(17-22)29-18-24(35)12-16-31(29)38(30)25-13-10-23(34)11-14-25;1-2/h6-20H,1-5H3;1-2H3.
What are the key properties of 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane?
3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane has a molecular weight of 550.70 g/mol, XLogP of 9.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-fluoro-9-(4-fluorophenyl)carbazole;ethane is sourced from PubChem (CID 145333364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).