1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine

C35H49N3 — CID 173075150

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine
SMILESCc1cc(C)c(C2CN(c3c(C(C)C)cccc3C(C)C)NN2c2c(C(C)C)cccc2C(C)C)c(C)c1
InChIInChI=1S/C35H49N3/c1-21(2)28-14-12-15-29(22(3)4)34(28)37-20-32(33-26(10)18-25(9)19-27(33)11)38(36-37)35-30(23(5)6)16-13-17-31(35)24(7)8/h12-19,21-24,32,36H,20H2,1-11H3
InChIKeyAACZSTKUKZABPD-UHFFFAOYSA-N
MW511.80 g/mol
LogP9.59
Rot. Bonds7

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine

1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine (PubChem CID 173075150) has the molecular formula C35H49N3 and a molecular weight of 511.80 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine
PubChem CID173075150
Molecular FormulaC35H49N3
Molecular Weight511.80 g/mol
Exact Mass511.39
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine
SMILESCc1cc(C)c(C2CN(c3c(C(C)C)cccc3C(C)C)NN2c2c(C(C)C)cccc2C(C)C)c(C)c1
InChIInChI=1S/C35H49N3/c1-21(2)28-14-12-15-29(22(3)4)34(28)37-20-32(33-26(10)18-25(9)19-27(33)11)38(36-37)35-30(23(5)6)16-13-17-31(35)24(7)8/h12-19,21-24,32,36H,20H2,1-11H3
InChIKeyAACZSTKUKZABPD-UHFFFAOYSA-N
XLogP9.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine (CID 173075150) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine is Cc1cc(C)c(C2CN(c3c(C(C)C)cccc3C(C)C)NN2c2c(C(C)C)cccc2C(C)C)c(C)c1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine?
The InChIKey is AACZSTKUKZABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3/c1-21(2)28-14-12-15-29(22(3)4)34(28)37-20-32(33-26(10)18-25(9)19-27(33)11)38(36-37)35-30(23(5)6)16-13-17-31(35)24(7)8/h12-19,21-24,32,36H,20H2,1-11H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine has a molecular weight of 511.80 g/mol, XLogP of 9.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine is sourced from PubChem (CID 173075150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).