CID 101144179

C30H26N4O6 — CID 101144179

IUPAC—
SMILESCN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26N4O6/c1-32-18-25(20-8-5-11-23(17-20)34(39)40)29(30(32)24-12-2-3-13-26(24)31-28(30)36)14-6-9-21(27(29)35)15-19-7-4-10-22(16-19)33(37)38/h2-5,7-8,10-13,15-17,25H,6,9,14,18H2,1H3,(H,31,36)/b21-15+/t25-,29+,30+/m0/s1
InChIKeyOZSXGZLPKQGYAA-IBPAJAITSA-N
MW538.56 g/mol
LogP5.20
Rot. Bonds4

About CID 101144179

CID 101144179 (PubChem CID 101144179) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol.

Molecular Properties

Compound NameCID 101144179
PubChem CID101144179
Molecular FormulaC30H26N4O6
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC Name—
SMILESCN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26N4O6/c1-32-18-25(20-8-5-11-23(17-20)34(39)40)29(30(32)24-12-2-3-13-26(24)31-28(30)36)14-6-9-21(27(29)35)15-19-7-4-10-22(16-19)33(37)38/h2-5,7-8,10-13,15-17,25H,6,9,14,18H2,1H3,(H,31,36)/b21-15+/t25-,29+,30+/m0/s1
InChIKeyOZSXGZLPKQGYAA-IBPAJAITSA-N
XLogP5.20
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101144179?
The IUPAC name of CID 101144179 (CID 101144179) is not available.
What is the SMILES notation for CID 101144179?
The canonical SMILES for CID 101144179 is CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]2(CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 101144179?
The InChIKey is OZSXGZLPKQGYAA-IBPAJAITSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-32-18-25(20-8-5-11-23(17-20)34(39)40)29(30(32)24-12-2-3-13-26(24)31-28(30)36)14-6-9-21(27(29)35)15-19-7-4-10-22(16-19)33(37)38/h2-5,7-8,10-13,15-17,25H,6,9,14,18H2,1H3,(H,31,36)/b21-15+/t25-,29+,30+/m0/s1.
What are the key properties of CID 101144179?
CID 101144179 has a molecular weight of 538.56 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101144179 is sourced from PubChem (CID 101144179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).