CID 6789371

C36H54AlClN2O2 — CID 6789371

IUPAC—
SMILESCC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl
InChIInChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1
InChIKeyCOEPTVAQEIMVHU-UHFFFAOYSA-M
MW609.28 g/mol
LogP8.61
Rot. Bonds4

About CID 6789371

CID 6789371 (PubChem CID 6789371) has the molecular formula C36H54AlClN2O2 and a molecular weight of 609.28 g/mol.

Molecular Properties

Compound NameCID 6789371
PubChem CID6789371
Molecular FormulaC36H54AlClN2O2
Molecular Weight609.28 g/mol
Exact Mass608.37
IUPAC Name—
SMILESCC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl
InChIInChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1
InChIKeyCOEPTVAQEIMVHU-UHFFFAOYSA-M
XLogP8.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.28
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6789371?
The IUPAC name of CID 6789371 (CID 6789371) is not available.
What is the SMILES notation for CID 6789371?
The canonical SMILES for CID 6789371 is CC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Al]Cl.
What is the InChIKey of CID 6789371?
The InChIKey is COEPTVAQEIMVHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;1H/q;+1;/p-1.
What are the key properties of CID 6789371?
CID 6789371 has a molecular weight of 609.28 g/mol, XLogP of 8.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6789371 is sourced from PubChem (CID 6789371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).