2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole

C32H29NO2 — CID 167713831

IUPAC2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole
SMILESCc1ccccc1-c1cc2c(-c3ccccc3C)c3c(c(-c4ccccc4C)c2[nH]1)OC(C)(C)O3
InChIInChI=1S/C32H29NO2/c1-19-12-6-9-15-22(19)26-18-25-27(23-16-10-7-13-20(23)2)30-31(35-32(4,5)34-30)28(29(25)33-26)24-17-11-8-14-21(24)3/h6-18,33H,1-5H3
InChIKeyPTSCPRNJLGGYAP-UHFFFAOYSA-N
MW459.59 g/mol
LogP8.60
Rot. Bonds3

About 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole

2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole (PubChem CID 167713831) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

Compound Name2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole
PubChem CID167713831
Molecular FormulaC32H29NO2
Molecular Weight459.59 g/mol
Exact Mass459.22
IUPAC Name2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole
SMILESCc1ccccc1-c1cc2c(-c3ccccc3C)c3c(c(-c4ccccc4C)c2[nH]1)OC(C)(C)O3
InChIInChI=1S/C32H29NO2/c1-19-12-6-9-15-22(19)26-18-25-27(23-16-10-7-13-20(23)2)30-31(35-32(4,5)34-30)28(29(25)33-26)24-17-11-8-14-21(24)3/h6-18,33H,1-5H3
InChIKeyPTSCPRNJLGGYAP-UHFFFAOYSA-N
XLogP8.60
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole?
The IUPAC name of 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole (CID 167713831) is 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole.
What is the SMILES notation for 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole?
The canonical SMILES for 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole is Cc1ccccc1-c1cc2c(-c3ccccc3C)c3c(c(-c4ccccc4C)c2[nH]1)OC(C)(C)O3.
What is the InChIKey of 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole?
The InChIKey is PTSCPRNJLGGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO2/c1-19-12-6-9-15-22(19)26-18-25-27(23-16-10-7-13-20(23)2)30-31(35-32(4,5)34-30)28(29(25)33-26)24-17-11-8-14-21(24)3/h6-18,33H,1-5H3.
What are the key properties of 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole?
2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole has a molecular weight of 459.59 g/mol, XLogP of 8.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,6,8-tris(2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 167713831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).