3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene

C16H17Cl3 — CID 123268998

IUPAC3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene
SMILESCC1=C(Cl)C(Cl)=CCC(C)c2ccc(Cl)cc2CC1
InChIInChI=1S/C16H17Cl3/c1-10-4-8-15(18)16(19)11(2)3-5-12-9-13(17)6-7-14(10)12/h6-10H,3-5H2,1-2H3
InChIKeyJDEITMSJRPGRMU-UHFFFAOYSA-N
MW315.67 g/mol
LogP6.42
Rot. Bonds

About 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene

3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene (PubChem CID 123268998) has the molecular formula C16H17Cl3 and a molecular weight of 315.67 g/mol. Its IUPAC name is 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene.

Molecular Properties

Compound Name3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene
PubChem CID123268998
Molecular FormulaC16H17Cl3
Molecular Weight315.67 g/mol
Exact Mass314.04
IUPAC Name3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene
SMILESCC1=C(Cl)C(Cl)=CCC(C)c2ccc(Cl)cc2CC1
InChIInChI=1S/C16H17Cl3/c1-10-4-8-15(18)16(19)11(2)3-5-12-9-13(17)6-7-14(10)12/h6-10H,3-5H2,1-2H3
InChIKeyJDEITMSJRPGRMU-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 102268560
3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 86197835
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(1S)-5-chloro-1-ethyl-2,3-dihydro-1H-indene
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2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal
CID 105480105
2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]propanamide
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2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
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Frequently Asked Questions

What is the IUPAC name of 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene?
The IUPAC name of 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene (CID 123268998) is 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene.
What is the SMILES notation for 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene?
The canonical SMILES for 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene is CC1=C(Cl)C(Cl)=CCC(C)c2ccc(Cl)cc2CC1.
What is the InChIKey of 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene?
The InChIKey is JDEITMSJRPGRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3/c1-10-4-8-15(18)16(19)11(2)3-5-12-9-13(17)6-7-14(10)12/h6-10H,3-5H2,1-2H3.
What are the key properties of 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene?
3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene has a molecular weight of 315.67 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,9-trichloro-7,12-dimethyl-5,6,11,12-tetrahydrobenzo[10]annulene is sourced from PubChem (CID 123268998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).