18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione

C23H15BrO2 — CID 87380736

IUPAC18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione
SMILESCC1(C)C2=CC3=C4C(=O)C=CC=C4C=C3C(=O)C2=Cc2ccc(Br)cc21
InChIInChI=1S/C23H15BrO2/c1-23(2)18-10-14(24)7-6-12(18)8-17-19(23)11-15-16(22(17)26)9-13-4-3-5-20(25)21(13)15/h3-11H,1-2H3
InChIKeyIQJDUDRLRNGSNK-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.93
Rot. Bonds

About 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione

18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione (PubChem CID 87380736) has the molecular formula C23H15BrO2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione.

Molecular Properties

Compound Name18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione
PubChem CID87380736
Molecular FormulaC23H15BrO2
Molecular Weight403.28 g/mol
Exact Mass402.03
IUPAC Name18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione
SMILESCC1(C)C2=CC3=C4C(=O)C=CC=C4C=C3C(=O)C2=Cc2ccc(Br)cc21
InChIInChI=1S/C23H15BrO2/c1-23(2)18-10-14(24)7-6-12(18)8-17-19(23)11-15-16(22(17)26)9-13-4-3-5-20(25)21(13)15/h3-11H,1-2H3
InChIKeyIQJDUDRLRNGSNK-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione?
The IUPAC name of 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione (CID 87380736) is 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione.
What is the SMILES notation for 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione?
The canonical SMILES for 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione is CC1(C)C2=CC3=C4C(=O)C=CC=C4C=C3C(=O)C2=Cc2ccc(Br)cc21.
What is the InChIKey of 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione?
The InChIKey is IQJDUDRLRNGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrO2/c1-23(2)18-10-14(24)7-6-12(18)8-17-19(23)11-15-16(22(17)26)9-13-4-3-5-20(25)21(13)15/h3-11H,1-2H3.
What are the key properties of 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione?
18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione has a molecular weight of 403.28 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-21,21-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3,6,8,10,13,15(20),16,18-nonaene-5,12-dione is sourced from PubChem (CID 87380736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).