CID 11180733

C36H24N2O6 — CID 11180733

IUPAC—
SMILESC#Cc1ccc(-c2ccc([C@@H]3C(=O)O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@]34C(=O)N(C(C)=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C36H24N2O6/c1-4-23-13-15-24(16-14-23)25-17-19-26(20-18-25)31-32(41)44-36(28-10-6-8-12-30(28)38(22(3)40)34(36)43)35(31)27-9-5-7-11-29(27)37(21(2)39)33(35)42/h1,5-20,31H,2-3H3/t31-,35+,36-/m1/s1
InChIKeyDIUMJRKWXOYKEG-KZCKAYRVSA-N
MW580.60 g/mol
LogP4.59
Rot. Bonds2

About CID 11180733

CID 11180733 (PubChem CID 11180733) has the molecular formula C36H24N2O6 and a molecular weight of 580.60 g/mol.

Molecular Properties

Compound NameCID 11180733
PubChem CID11180733
Molecular FormulaC36H24N2O6
Molecular Weight580.60 g/mol
Exact Mass580.16
IUPAC Name—
SMILESC#Cc1ccc(-c2ccc([C@@H]3C(=O)O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@]34C(=O)N(C(C)=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C36H24N2O6/c1-4-23-13-15-24(16-14-23)25-17-19-26(20-18-25)31-32(41)44-36(28-10-6-8-12-30(28)38(22(3)40)34(36)43)35(31)27-9-5-7-11-29(27)37(21(2)39)33(35)42/h1,5-20,31H,2-3H3/t31-,35+,36-/m1/s1
InChIKeyDIUMJRKWXOYKEG-KZCKAYRVSA-N
XLogP4.59
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11180733?
The IUPAC name of CID 11180733 (CID 11180733) is not available.
What is the SMILES notation for CID 11180733?
The canonical SMILES for CID 11180733 is C#Cc1ccc(-c2ccc([C@@H]3C(=O)O[C@]4(C(=O)N(C(C)=O)c5ccccc54)[C@]34C(=O)N(C(C)=O)c3ccccc34)cc2)cc1.
What is the InChIKey of CID 11180733?
The InChIKey is DIUMJRKWXOYKEG-KZCKAYRVSA-N. The full InChI is InChI=1S/C36H24N2O6/c1-4-23-13-15-24(16-14-23)25-17-19-26(20-18-25)31-32(41)44-36(28-10-6-8-12-30(28)38(22(3)40)34(36)43)35(31)27-9-5-7-11-29(27)37(21(2)39)33(35)42/h1,5-20,31H,2-3H3/t31-,35+,36-/m1/s1.
What are the key properties of CID 11180733?
CID 11180733 has a molecular weight of 580.60 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11180733 is sourced from PubChem (CID 11180733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).