1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium

C17H17Cl4O+ — CID 88824928

IUPAC1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium
SMILESCC1CCc2[o+]c3cc(Cl)c(Cl)c(Cl)c3c(Cl)c2C(C)(C)C1
InChIInChI=1S/C17H17Cl4O/c1-8-4-5-10-13(17(2,3)7-8)15(20)12-11(22-10)6-9(18)14(19)16(12)21/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyOJINYTLAWNOLPJ-UHFFFAOYSA-N
MW379.13 g/mol
LogP7.58
Rot. Bonds

About 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium

1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium (PubChem CID 88824928) has the molecular formula C17H17Cl4O+ and a molecular weight of 379.13 g/mol. Its IUPAC name is 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium.

Molecular Properties

Compound Name1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium
PubChem CID88824928
Molecular FormulaC17H17Cl4O+
Molecular Weight379.13 g/mol
Exact Mass377.00
IUPAC Name1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium
SMILESCC1CCc2[o+]c3cc(Cl)c(Cl)c(Cl)c3c(Cl)c2C(C)(C)C1
InChIInChI=1S/C17H17Cl4O/c1-8-4-5-10-13(17(2,3)7-8)15(20)12-11(22-10)6-9(18)14(19)16(12)21/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyOJINYTLAWNOLPJ-UHFFFAOYSA-N
XLogP7.58
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.13
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium?
The IUPAC name of 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium (CID 88824928) is 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium.
What is the SMILES notation for 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium?
The canonical SMILES for 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium is CC1CCc2[o+]c3cc(Cl)c(Cl)c(Cl)c3c(Cl)c2C(C)(C)C1.
What is the InChIKey of 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium?
The InChIKey is OJINYTLAWNOLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl4O/c1-8-4-5-10-13(17(2,3)7-8)15(20)12-11(22-10)6-9(18)14(19)16(12)21/h6,8H,4-5,7H2,1-3H3/q+1.
What are the key properties of 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium?
1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium has a molecular weight of 379.13 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,11-tetrachloro-8,10,10-trimethyl-6,7,8,9-tetrahydrocyclohepta[b]chromen-5-ium is sourced from PubChem (CID 88824928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).