1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid

C54H48O12 — CID 66621345

IUPAC1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
SMILESCc1ccc(C2(C(=O)O)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C2(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C54H48O12/c1-31-7-19-37(20-8-31)49(43(55)56)50(44(57)58,38-21-9-32(2)10-22-38)52(46(61)62,40-25-13-34(4)14-26-40)54(48(65)66,42-29-17-36(6)18-30-42)53(47(63)64,41-27-15-35(5)16-28-41)51(49,45(59)60)39-23-11-33(3)12-24-39/h7-30H,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyWUSBLRFPPNIHDQ-UHFFFAOYSA-N
MW888.97 g/mol
LogP7.99
Rot. Bonds12

About 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid

1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid (PubChem CID 66621345) has the molecular formula C54H48O12 and a molecular weight of 888.97 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
PubChem CID66621345
Molecular FormulaC54H48O12
Molecular Weight888.97 g/mol
Exact Mass888.31
IUPAC Name1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
SMILESCc1ccc(C2(C(=O)O)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C2(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C54H48O12/c1-31-7-19-37(20-8-31)49(43(55)56)50(44(57)58,38-21-9-32(2)10-22-38)52(46(61)62,40-25-13-34(4)14-26-40)54(48(65)66,42-29-17-36(6)18-30-42)53(47(63)64,41-27-15-35(5)16-28-41)51(49,45(59)60)39-23-11-33(3)12-24-39/h7-30H,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyWUSBLRFPPNIHDQ-UHFFFAOYSA-N
XLogP7.99
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 57.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid?
The IUPAC name of 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid (CID 66621345) is 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid?
The canonical SMILES for 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid is Cc1ccc(C2(C(=O)O)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C(C(=O)O)(c3ccc(C)cc3)C2(C(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid?
The InChIKey is WUSBLRFPPNIHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48O12/c1-31-7-19-37(20-8-31)49(43(55)56)50(44(57)58,38-21-9-32(2)10-22-38)52(46(61)62,40-25-13-34(4)14-26-40)54(48(65)66,42-29-17-36(6)18-30-42)53(47(63)64,41-27-15-35(5)16-28-41)51(49,45(59)60)39-23-11-33(3)12-24-39/h7-30H,1-6H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid?
1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid has a molecular weight of 888.97 g/mol, XLogP of 7.99, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid is sourced from PubChem (CID 66621345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).