CID 168888116

C65H71B — CID 168888116

IUPAC—
SMILESC=C/C(=C(\C(=C)c1ccccc1)c1ccccc1)c1ccc(C(=C(/C)c2ccccc2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C48H40.C10H13B.C5H12.C2H6/c1-5-45(46(42-27-17-9-18-28-42)35(2)38-21-11-6-12-22-38)41-31-33-44(34-32-41)48(37(4)40-25-15-8-16-26-40)47(43-29-19-10-20-30-43)36(3)39-23-13-7-14-24-39;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-2/h5-34H,1-2H2,3-4H3;4-7H,1-3H3;1-4H3;1-2H3/b46-45-,47-36+,48-37+;;;
InChIKeyPRGPFSAUNVKZFI-CQLRDUEISA-N
MW863.10 g/mol
LogP17.91
Rot. Bonds10

About CID 168888116

CID 168888116 (PubChem CID 168888116) has the molecular formula C65H71B and a molecular weight of 863.10 g/mol.

Molecular Properties

Compound NameCID 168888116
PubChem CID168888116
Molecular FormulaC65H71B
Molecular Weight863.10 g/mol
Exact Mass862.56
IUPAC Name—
SMILESC=C/C(=C(\C(=C)c1ccccc1)c1ccccc1)c1ccc(C(=C(/C)c2ccccc2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C48H40.C10H13B.C5H12.C2H6/c1-5-45(46(42-27-17-9-18-28-42)35(2)38-21-11-6-12-22-38)41-31-33-44(34-32-41)48(37(4)40-25-15-8-16-26-40)47(43-29-19-10-20-30-43)36(3)39-23-13-7-14-24-39;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-2/h5-34H,1-2H2,3-4H3;4-7H,1-3H3;1-4H3;1-2H3/b46-45-,47-36+,48-37+;;;
InChIKeyPRGPFSAUNVKZFI-CQLRDUEISA-N
XLogP17.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.10
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168888116?
The IUPAC name of CID 168888116 (CID 168888116) is not available.
What is the SMILES notation for CID 168888116?
The canonical SMILES for CID 168888116 is C=C/C(=C(\C(=C)c1ccccc1)c1ccccc1)c1ccc(C(=C(/C)c2ccccc2)/C(=C(\C)c2ccccc2)c2ccccc2)cc1.CC.CC(C)(C)C.[B]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of CID 168888116?
The InChIKey is PRGPFSAUNVKZFI-CQLRDUEISA-N. The full InChI is InChI=1S/C48H40.C10H13B.C5H12.C2H6/c1-5-45(46(42-27-17-9-18-28-42)35(2)38-21-11-6-12-22-38)41-31-33-44(34-32-41)48(37(4)40-25-15-8-16-26-40)47(43-29-19-10-20-30-43)36(3)39-23-13-7-14-24-39;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2,3)4;1-2/h5-34H,1-2H2,3-4H3;4-7H,1-3H3;1-4H3;1-2H3/b46-45-,47-36+,48-37+;;;.
What are the key properties of CID 168888116?
CID 168888116 has a molecular weight of 863.10 g/mol, XLogP of 17.91, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168888116 is sourced from PubChem (CID 168888116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).