1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole

C43H45N3 — CID 140794539

IUPAC1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(-c2c(C)cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)cc2C)n1
InChIInChI=1S/C43H45N3/c1-28-23-34(24-29(2)40(28)46-41(44-30(3)45-46)33-13-11-10-12-14-33)37-26-35(31-15-19-38(20-16-31)42(4,5)6)25-36(27-37)32-17-21-39(22-18-32)43(7,8)9/h10-27H,1-9H3
InChIKeyOIINLZFYDLAMGC-UHFFFAOYSA-N
MW603.85 g/mol
LogP11.46
Rot. Bonds5

About 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole

1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole (PubChem CID 140794539) has the molecular formula C43H45N3 and a molecular weight of 603.85 g/mol. Its IUPAC name is 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole
PubChem CID140794539
Molecular FormulaC43H45N3
Molecular Weight603.85 g/mol
Exact Mass603.36
IUPAC Name1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(-c2c(C)cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)cc2C)n1
InChIInChI=1S/C43H45N3/c1-28-23-34(24-29(2)40(28)46-41(44-30(3)45-46)33-13-11-10-12-14-33)37-26-35(31-15-19-38(20-16-31)42(4,5)6)25-36(27-37)32-17-21-39(22-18-32)43(7,8)9/h10-27H,1-9H3
InChIKeyOIINLZFYDLAMGC-UHFFFAOYSA-N
XLogP11.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole;5-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;tetrakis(iridium)
CID 158995743
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium
CID 164927747
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole
CID 126581357
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene
CID 146652576
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
CID 130317736
5-(4-chlorophenyl)-3-methyl-1-phenyl-1,2,4-triazole
CID 13163603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole (CID 140794539) is 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)n(-c2c(C)cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)cc2C)n1.
What is the InChIKey of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is OIINLZFYDLAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3/c1-28-23-34(24-29(2)40(28)46-41(44-30(3)45-46)33-13-11-10-12-14-33)37-26-35(31-15-19-38(20-16-31)42(4,5)6)25-36(27-37)32-17-21-39(22-18-32)43(7,8)9/h10-27H,1-9H3.
What are the key properties of 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole?
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 603.85 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 140794539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).