CID 70016641

C22H29LiOP — CID 70016641

IUPAC—
SMILESCc1cc(C)c(C(=O)Pc2cc(C(C)C)ccc2C(C)C)c(C)c1.[Li]
InChIInChI=1S/C22H29OP.Li/c1-13(2)18-8-9-19(14(3)4)20(12-18)24-22(23)21-16(6)10-15(5)11-17(21)7;/h8-14,24H,1-7H3;
InChIKeyXUIWLXAQMSHFCK-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.62
Rot. Bonds5

About CID 70016641

CID 70016641 (PubChem CID 70016641) has the molecular formula C22H29LiOP and a molecular weight of 347.39 g/mol.

Molecular Properties

Compound NameCID 70016641
PubChem CID70016641
Molecular FormulaC22H29LiOP
Molecular Weight347.39 g/mol
Exact Mass347.21
IUPAC Name—
SMILESCc1cc(C)c(C(=O)Pc2cc(C(C)C)ccc2C(C)C)c(C)c1.[Li]
InChIInChI=1S/C22H29OP.Li/c1-13(2)18-8-9-19(14(3)4)20(12-18)24-22(23)21-16(6)10-15(5)11-17(21)7;/h8-14,24H,1-7H3;
InChIKeyXUIWLXAQMSHFCK-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70016641?
The IUPAC name of CID 70016641 (CID 70016641) is not available.
What is the SMILES notation for CID 70016641?
The canonical SMILES for CID 70016641 is Cc1cc(C)c(C(=O)Pc2cc(C(C)C)ccc2C(C)C)c(C)c1.[Li].
What is the InChIKey of CID 70016641?
The InChIKey is XUIWLXAQMSHFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29OP.Li/c1-13(2)18-8-9-19(14(3)4)20(12-18)24-22(23)21-16(6)10-15(5)11-17(21)7;/h8-14,24H,1-7H3;.
What are the key properties of CID 70016641?
CID 70016641 has a molecular weight of 347.39 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70016641 is sourced from PubChem (CID 70016641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).