CID 158647642

C36H40AlO4- — CID 158647642

IUPAC—
SMILESCc1cc(C)c2c(c1)C(C)c1cc(C)cc(C)c1O[Al-]1(O2)Oc2c(C)cc(C)cc2C(C)c2cc(C)cc(C)c2O1
InChIInChI=1S/2C18H22O2.Al/c2*1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20;/h2*6-9,14,19-20H,1-5H3;/q;;+3/p-4
InChIKeyHNPDHVZXBLSLRX-UHFFFAOYSA-J
MW563.69 g/mol
LogP9.14
Rot. Bonds

About CID 158647642

CID 158647642 (PubChem CID 158647642) has the molecular formula C36H40AlO4- and a molecular weight of 563.69 g/mol.

Molecular Properties

Compound NameCID 158647642
PubChem CID158647642
Molecular FormulaC36H40AlO4-
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name—
SMILESCc1cc(C)c2c(c1)C(C)c1cc(C)cc(C)c1O[Al-]1(O2)Oc2c(C)cc(C)cc2C(C)c2cc(C)cc(C)c2O1
InChIInChI=1S/2C18H22O2.Al/c2*1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20;/h2*6-9,14,19-20H,1-5H3;/q;;+3/p-4
InChIKeyHNPDHVZXBLSLRX-UHFFFAOYSA-J
XLogP9.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 158647642?
The IUPAC name of CID 158647642 (CID 158647642) is not available.
What is the SMILES notation for CID 158647642?
The canonical SMILES for CID 158647642 is Cc1cc(C)c2c(c1)C(C)c1cc(C)cc(C)c1O[Al-]1(O2)Oc2c(C)cc(C)cc2C(C)c2cc(C)cc(C)c2O1.
What is the InChIKey of CID 158647642?
The InChIKey is HNPDHVZXBLSLRX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H22O2.Al/c2*1-10-6-12(3)17(19)15(8-10)14(5)16-9-11(2)7-13(4)18(16)20;/h2*6-9,14,19-20H,1-5H3;/q;;+3/p-4.
What are the key properties of CID 158647642?
CID 158647642 has a molecular weight of 563.69 g/mol, XLogP of 9.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158647642 is sourced from PubChem (CID 158647642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).