CID 164749091

C52H50O — CID 164749091

IUPAC—
SMILESCCC(CC)C1=CC2(OC(C(CC)CC)=C1)c1cc3ccc(CC(C)C)cc3c3c1-c1c2ccc2cccc(c12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C52H50O/c1-7-33(8-2)37-29-46(34(9-3)10-4)53-51(30-37)43-25-24-35-16-15-21-44-47(35)48(43)49-45(51)28-36-23-22-32(26-31(5)6)27-40(36)50(49)52(44)41-19-13-11-17-38(41)39-18-12-14-20-42(39)52/h11-25,27-31,33-34H,7-10,26H2,1-6H3
InChIKeySZLXBUXCCLJFRB-UHFFFAOYSA-N
MW690.97 g/mol
LogP13.80
Rot. Bonds8

About CID 164749091

CID 164749091 (PubChem CID 164749091) has the molecular formula C52H50O and a molecular weight of 690.97 g/mol.

Molecular Properties

Compound NameCID 164749091
PubChem CID164749091
Molecular FormulaC52H50O
Molecular Weight690.97 g/mol
Exact Mass690.39
IUPAC Name—
SMILESCCC(CC)C1=CC2(OC(C(CC)CC)=C1)c1cc3ccc(CC(C)C)cc3c3c1-c1c2ccc2cccc(c12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C52H50O/c1-7-33(8-2)37-29-46(34(9-3)10-4)53-51(30-37)43-25-24-35-16-15-21-44-47(35)48(43)49-45(51)28-36-23-22-32(26-31(5)6)27-40(36)50(49)52(44)41-19-13-11-17-38(41)39-18-12-14-20-42(39)52/h11-25,27-31,33-34H,7-10,26H2,1-6H3
InChIKeySZLXBUXCCLJFRB-UHFFFAOYSA-N
XLogP13.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 164749091?
The IUPAC name of CID 164749091 (CID 164749091) is not available.
What is the SMILES notation for CID 164749091?
The canonical SMILES for CID 164749091 is CCC(CC)C1=CC2(OC(C(CC)CC)=C1)c1cc3ccc(CC(C)C)cc3c3c1-c1c2ccc2cccc(c12)C31c2ccccc2-c2ccccc21.
What is the InChIKey of CID 164749091?
The InChIKey is SZLXBUXCCLJFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O/c1-7-33(8-2)37-29-46(34(9-3)10-4)53-51(30-37)43-25-24-35-16-15-21-44-47(35)48(43)49-45(51)28-36-23-22-32(26-31(5)6)27-40(36)50(49)52(44)41-19-13-11-17-38(41)39-18-12-14-20-42(39)52/h11-25,27-31,33-34H,7-10,26H2,1-6H3.
What are the key properties of CID 164749091?
CID 164749091 has a molecular weight of 690.97 g/mol, XLogP of 13.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749091 is sourced from PubChem (CID 164749091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).