2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione

C36H30F3N5O2 — CID 91149156

IUPAC2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(C4C=CC=CC4C(F)(F)F)c(C4=CCC(C5(N6C(=O)c7ccccc7C6=O)CC(C)C5)C=C4)nc3n2n1
InChIInChI=1S/C36H30F3N5O2/c1-20-17-35(18-20,43-33(45)26-8-3-4-9-27(26)34(43)46)24-13-11-22(12-14-24)31-28(25-7-5-6-10-29(25)36(37,38)39)16-23-19-40-30-15-21(2)42-44(30)32(23)41-31/h3-13,15-16,19-20,24-25,29H,14,17-18H2,1-2H3
InChIKeyXCAIEEGZVAOCRB-UHFFFAOYSA-N
MW621.66 g/mol
LogP7.40
Rot. Bonds4

About 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione

2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione (PubChem CID 91149156) has the molecular formula C36H30F3N5O2 and a molecular weight of 621.66 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione
PubChem CID91149156
Molecular FormulaC36H30F3N5O2
Molecular Weight621.66 g/mol
Exact Mass621.24
IUPAC Name2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(C4C=CC=CC4C(F)(F)F)c(C4=CCC(C5(N6C(=O)c7ccccc7C6=O)CC(C)C5)C=C4)nc3n2n1
InChIInChI=1S/C36H30F3N5O2/c1-20-17-35(18-20,43-33(45)26-8-3-4-9-27(26)34(43)46)24-13-11-22(12-14-24)31-28(25-7-5-6-10-29(25)36(37,38)39)16-23-19-40-30-15-21(2)42-44(30)32(23)41-31/h3-13,15-16,19-20,24-25,29H,14,17-18H2,1-2H3
InChIKeyXCAIEEGZVAOCRB-UHFFFAOYSA-N
XLogP7.40
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

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CID 153572325
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CID 153572508
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CID 153572565
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CID 753354
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CID 154700581
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CID 168271568
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CID 24822704
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CID 45375869
CID 45375869

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione (CID 91149156) is 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(C4C=CC=CC4C(F)(F)F)c(C4=CCC(C5(N6C(=O)c7ccccc7C6=O)CC(C)C5)C=C4)nc3n2n1.
What is the InChIKey of 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is XCAIEEGZVAOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5O2/c1-20-17-35(18-20,43-33(45)26-8-3-4-9-27(26)34(43)46)24-13-11-22(12-14-24)31-28(25-7-5-6-10-29(25)36(37,38)39)16-23-19-40-30-15-21(2)42-44(30)32(23)41-31/h3-13,15-16,19-20,24-25,29H,14,17-18H2,1-2H3.
What are the key properties of 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione?
2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 621.66 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-[4-methyl-11-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 91149156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).