1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole

C33H39N3 — CID 145333453

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole
SMILESCCC(C)(C)c1cc2c(cc1-c1nc(C)nn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1C2
InChIInChI=1S/C33H39N3/c1-9-33(7,8)30-18-24-17-23-13-10-11-14-27(23)28(24)19-29(30)32-34-22(6)35-36(32)31-25(20(2)3)15-12-16-26(31)21(4)5/h10-16,18-21H,9,17H2,1-8H3
InChIKeyVWOMUBRZUJBYEA-UHFFFAOYSA-N
MW477.70 g/mol
LogP8.75
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole (PubChem CID 145333453) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole
PubChem CID145333453
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole
SMILESCCC(C)(C)c1cc2c(cc1-c1nc(C)nn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1C2
InChIInChI=1S/C33H39N3/c1-9-33(7,8)30-18-24-17-23-13-10-11-14-27(23)28(24)19-29(30)32-34-22(6)35-36(32)31-25(20(2)3)15-12-16-26(31)21(4)5/h10-16,18-21H,9,17H2,1-8H3
InChIKeyVWOMUBRZUJBYEA-UHFFFAOYSA-N
XLogP8.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-fluoren-1-yl)-4-methylimidazole
CID 159190073
N-[4-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]phenyl]-N-naphthalen-1-yl-9H-fluoren-3-amine
CID 170073376
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
nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
4-(9H-fluoren-3-yl)-6-propan-2-yldibenzothiophene
CID 159708526
2-[2-(2,3-dimethylpentan-3-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole;ethane
CID 145383767
2-methyl-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 162243308
benzene;ethane;tetrakis(9H-fluorene);naphthalene;propane;toluene
CID 159627808
3-ethylpentane;bis(9H-fluorene)
CID 161034043
1-[2,3-di(propan-2-yl)phenyl]-9H-fluorene
CID 151273743
2-[2-(3,4-dimethylhexan-3-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole
CID 123378670

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole (CID 145333453) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole is CCC(C)(C)c1cc2c(cc1-c1nc(C)nn1-c1c(C(C)C)cccc1C(C)C)-c1ccccc1C2.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole?
The InChIKey is VWOMUBRZUJBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3/c1-9-33(7,8)30-18-24-17-23-13-10-11-14-27(23)28(24)19-29(30)32-34-22(6)35-36(32)31-25(20(2)3)15-12-16-26(31)21(4)5/h10-16,18-21H,9,17H2,1-8H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole?
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole has a molecular weight of 477.70 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-5-[2-(2-methylbutan-2-yl)-9H-fluoren-3-yl]-1,2,4-triazole is sourced from PubChem (CID 145333453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).