6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene

C22H22Br2O2 — CID 53486772

IUPAC6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
SMILESCOc1ccc(Br)c2c1C13c4c(OC)ccc(Br)c4CC1CCCC3C2
InChIInChI=1S/C22H22Br2O2/c1-25-18-8-6-16(23)14-10-12-4-3-5-13-11-15-17(24)7-9-19(26-2)21(15)22(12,13)20(14)18/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyGLCOVEJWYPLPCI-UHFFFAOYSA-N
MW478.22 g/mol
LogP6.04
Rot. Bonds2

About 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene

6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene (PubChem CID 53486772) has the molecular formula C22H22Br2O2 and a molecular weight of 478.22 g/mol. Its IUPAC name is 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene.

Molecular Properties

Compound Name6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
PubChem CID53486772
Molecular FormulaC22H22Br2O2
Molecular Weight478.22 g/mol
Exact Mass476.00
IUPAC Name6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
SMILESCOc1ccc(Br)c2c1C13c4c(OC)ccc(Br)c4CC1CCCC3C2
InChIInChI=1S/C22H22Br2O2/c1-25-18-8-6-16(23)14-10-12-4-3-5-13-11-15-17(24)7-9-19(26-2)21(15)22(12,13)20(14)18/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyGLCOVEJWYPLPCI-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.22
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 160957428
(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889988
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(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
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ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
CID 100991299
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CID 63272318
2-(5-bromo-8-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)piperazine
CID 19827964
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999
(1S)-8-bromo-5-methoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417509
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
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Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The IUPAC name of 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene (CID 53486772) is 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene.
What is the SMILES notation for 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The canonical SMILES for 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene is COc1ccc(Br)c2c1C13c4c(OC)ccc(Br)c4CC1CCCC3C2.
What is the InChIKey of 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
The InChIKey is GLCOVEJWYPLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2O2/c1-25-18-8-6-16(23)14-10-12-4-3-5-13-11-15-17(24)7-9-19(26-2)21(15)22(12,13)20(14)18/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene?
6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene has a molecular weight of 478.22 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dibromo-3,19-dimethoxypentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene is sourced from PubChem (CID 53486772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).