CID 59117637

C29H18AlNO — CID 59117637

IUPAC—
SMILES[Al]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12
InChIInChI=1S/C29H19NO.Al/c31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;/h1-18,31H;/q;+1/p-1
InChIKeyLIGVRXTVLBKGHZ-UHFFFAOYSA-M
MW423.45 g/mol
LogP7.34
Rot. Bonds3

About CID 59117637

CID 59117637 (PubChem CID 59117637) has the molecular formula C29H18AlNO and a molecular weight of 423.45 g/mol.

Molecular Properties

Compound NameCID 59117637
PubChem CID59117637
Molecular FormulaC29H18AlNO
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name—
SMILES[Al]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12
InChIInChI=1S/C29H19NO.Al/c31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;/h1-18,31H;/q;+1/p-1
InChIKeyLIGVRXTVLBKGHZ-UHFFFAOYSA-M
XLogP7.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 59117637?
The IUPAC name of CID 59117637 (CID 59117637) is not available.
What is the SMILES notation for CID 59117637?
The canonical SMILES for CID 59117637 is [Al]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12.
What is the InChIKey of CID 59117637?
The InChIKey is LIGVRXTVLBKGHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H19NO.Al/c31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;/h1-18,31H;/q;+1/p-1.
What are the key properties of CID 59117637?
CID 59117637 has a molecular weight of 423.45 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59117637 is sourced from PubChem (CID 59117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).