5,6-dimethyl-2-tritylbenzotriazole

C27H23N3 — CID 3741441

IUPAC5,6-dimethyl-2-tritylbenzotriazole
SMILESCc1cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2cc1C
InChIInChI=1S/C27H23N3/c1-20-18-25-26(19-21(20)2)29-30(28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,1-2H3
InChIKeyHCIWWJKQCYGUEY-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.89
Rot. Bonds4

About 5,6-dimethyl-2-tritylbenzotriazole

5,6-dimethyl-2-tritylbenzotriazole (PubChem CID 3741441) has the molecular formula C27H23N3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 5,6-dimethyl-2-tritylbenzotriazole.

Molecular Properties

Compound Name5,6-dimethyl-2-tritylbenzotriazole
PubChem CID3741441
Molecular FormulaC27H23N3
Molecular Weight389.50 g/mol
Exact Mass389.19
IUPAC Name5,6-dimethyl-2-tritylbenzotriazole
SMILESCc1cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2cc1C
InChIInChI=1S/C27H23N3/c1-20-18-25-26(19-21(20)2)29-30(28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,1-2H3
InChIKeyHCIWWJKQCYGUEY-UHFFFAOYSA-N
XLogP5.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
3-methyl-1-tritylpyrazole
CID 71182235
2-(2-phenylpropan-2-yl)-5-(trifluoromethyl)benzotriazole
CID 175350348
ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
CID 160664083
2-trityltetrazol-5-amine
CID 151368620
5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
4-methyl-1-tritylpyrazole-3-carbaldehyde
CID 91588623
(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol
CID 146311360
4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
5,6-dimethyl-2-phenylindazole
CID 135006746
N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
CID 101169586
4-iodo-1-tritylimidazole;palladium
CID 174711966

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-tritylbenzotriazole?
The IUPAC name of 5,6-dimethyl-2-tritylbenzotriazole (CID 3741441) is 5,6-dimethyl-2-tritylbenzotriazole.
What is the SMILES notation for 5,6-dimethyl-2-tritylbenzotriazole?
The canonical SMILES for 5,6-dimethyl-2-tritylbenzotriazole is Cc1cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2cc1C.
What is the InChIKey of 5,6-dimethyl-2-tritylbenzotriazole?
The InChIKey is HCIWWJKQCYGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3/c1-20-18-25-26(19-21(20)2)29-30(28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,1-2H3.
What are the key properties of 5,6-dimethyl-2-tritylbenzotriazole?
5,6-dimethyl-2-tritylbenzotriazole has a molecular weight of 389.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-tritylbenzotriazole is sourced from PubChem (CID 3741441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).