4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione

C34H24Cl4O2 — CID 122374957

IUPAC4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
SMILESO=C1C2C(C(=O)C3C1C(c1ccc(Cl)cc1)C3c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H24Cl4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H
InChIKeyPYVLTGNAUHNUEE-UHFFFAOYSA-N
MW606.38 g/mol
LogP9.38
Rot. Bonds4

About 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione

4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione (PubChem CID 122374957) has the molecular formula C34H24Cl4O2 and a molecular weight of 606.38 g/mol. Its IUPAC name is 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione.

Molecular Properties

Compound Name4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
PubChem CID122374957
Molecular FormulaC34H24Cl4O2
Molecular Weight606.38 g/mol
Exact Mass604.05
IUPAC Name4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
SMILESO=C1C2C(C(=O)C3C1C(c1ccc(Cl)cc1)C3c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H24Cl4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H
InChIKeyPYVLTGNAUHNUEE-UHFFFAOYSA-N
XLogP9.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.38
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 4050078
2-[(1R,2S,3S,4R)-2,3-bis(4-chlorophenyl)-4-(3-methoxy-4-oxopyran-2-yl)cyclobutyl]-3-methoxypyran-4-one
CID 101168293
4,5,9,10-tetrakis(2,4-dichlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374961
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
CID 54369894
3-(4-chlorophenyl)oxetane
CID 130113875
(2R,3R)-2,3-bis(4-chlorophenyl)thiirane
CID 11312048
azane;1,4-dichlorobenzene
CID 69330361
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropan-1-amine
CID 102570777
(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 7329764
(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
(1R,2S,3S)-2-(4-chlorophenyl)-3-fluorocyclobutan-1-amine
CID 86337458

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The IUPAC name of 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione (CID 122374957) is 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione.
What is the SMILES notation for 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The canonical SMILES for 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione is O=C1C2C(C(=O)C3C1C(c1ccc(Cl)cc1)C3c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The InChIKey is PYVLTGNAUHNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H.
What are the key properties of 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione has a molecular weight of 606.38 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione is sourced from PubChem (CID 122374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).