11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine

C26H29N3 — CID 59573100

IUPAC11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
SMILESCc1ccc2c(c1)N=Nc1cc(C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C26H29N3/c1-16-8-10-23-21(12-16)27-28-22-13-17(2)9-11-24(22)29(23)25-18(3)14-20(15-19(25)4)26(5,6)7/h8-15H,1-7H3
InChIKeySPWXVMAURGFOGC-UHFFFAOYSA-N
MW383.54 g/mol
LogP8.42
Rot. Bonds1

About 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine

11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine (PubChem CID 59573100) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
PubChem CID59573100
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
SMILESCc1ccc2c(c1)N=Nc1cc(C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C26H29N3/c1-16-8-10-23-21(12-16)27-28-22-13-17(2)9-11-24(22)29(23)25-18(3)14-20(15-19(25)4)26(5,6)7/h8-15H,1-7H3
InChIKeySPWXVMAURGFOGC-UHFFFAOYSA-N
XLogP8.42
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine?
The IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine (CID 59573100) is 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine.
What is the SMILES notation for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine?
The canonical SMILES for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine is Cc1ccc2c(c1)N=Nc1cc(C)ccc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine?
The InChIKey is SPWXVMAURGFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c1-16-8-10-23-21(12-16)27-28-22-13-17(2)9-11-24(22)29(23)25-18(3)14-20(15-19(25)4)26(5,6)7/h8-15H,1-7H3.
What are the key properties of 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine?
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine has a molecular weight of 383.54 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine is sourced from PubChem (CID 59573100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).