CID 90655342

C37H29N5O7 — CID 90655342

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29N5O7/c1-2-31(43)40-21-26(18-23-10-8-14-27(19-23)41(46)47)34(44)36(22-40)32(25-13-9-15-28(20-25)42(48)49)33(24-11-4-3-5-12-24)39-37(36)29-16-6-7-17-30(29)38-35(37)45/h2-20,32-33,39H,1,21-22H2,(H,38,45)/b26-18+
InChIKeyDDTRRIBPIFQHCW-NLRVBDNBSA-N
MW655.67 g/mol
LogP5.45
Rot. Bonds6

About CID 90655342

CID 90655342 (PubChem CID 90655342) has the molecular formula C37H29N5O7 and a molecular weight of 655.67 g/mol.

Molecular Properties

Compound NameCID 90655342
PubChem CID90655342
Molecular FormulaC37H29N5O7
Molecular Weight655.67 g/mol
Exact Mass655.21
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29N5O7/c1-2-31(43)40-21-26(18-23-10-8-14-27(19-23)41(46)47)34(44)36(22-40)32(25-13-9-15-28(20-25)42(48)49)33(24-11-4-3-5-12-24)39-37(36)29-16-6-7-17-30(29)38-35(37)45/h2-20,32-33,39H,1,21-22H2,(H,38,45)/b26-18+
InChIKeyDDTRRIBPIFQHCW-NLRVBDNBSA-N
XLogP5.45
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of CID 90655342?
The IUPAC name of CID 90655342 (CID 90655342) is not available.
What is the SMILES notation for CID 90655342?
The canonical SMILES for CID 90655342 is C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655342?
The InChIKey is DDTRRIBPIFQHCW-NLRVBDNBSA-N. The full InChI is InChI=1S/C37H29N5O7/c1-2-31(43)40-21-26(18-23-10-8-14-27(19-23)41(46)47)34(44)36(22-40)32(25-13-9-15-28(20-25)42(48)49)33(24-11-4-3-5-12-24)39-37(36)29-16-6-7-17-30(29)38-35(37)45/h2-20,32-33,39H,1,21-22H2,(H,38,45)/b26-18+.
What are the key properties of CID 90655342?
CID 90655342 has a molecular weight of 655.67 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655342 is sourced from PubChem (CID 90655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).