CID 71299666

C35H25N5NaO7S — CID 71299666

IUPAC—
SMILESO=C(O)C1=C/C(=N\Nc2ccc(-c3ccc(N/N=C4\C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.[Na]
InChIInChI=1S/C35H25N5O7S.Na/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24;/h1-20,36-38H,(H,43,44)(H,45,46,47);/b39-28-,40-33-;
InChIKeyZAKSMFMRJSRDGW-QTMZSCGTSA-N
MW682.67 g/mol
LogP5.53
Rot. Bonds9

About CID 71299666

CID 71299666 (PubChem CID 71299666) has the molecular formula C35H25N5NaO7S and a molecular weight of 682.67 g/mol.

Molecular Properties

Compound NameCID 71299666
PubChem CID71299666
Molecular FormulaC35H25N5NaO7S
Molecular Weight682.67 g/mol
Exact Mass682.14
IUPAC Name—
SMILESO=C(O)C1=C/C(=N\Nc2ccc(-c3ccc(N/N=C4\C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.[Na]
InChIInChI=1S/C35H25N5O7S.Na/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24;/h1-20,36-38H,(H,43,44)(H,45,46,47);/b39-28-,40-33-;
InChIKeyZAKSMFMRJSRDGW-QTMZSCGTSA-N
XLogP5.53
TPSA186.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71299666?
The IUPAC name of CID 71299666 (CID 71299666) is not available.
What is the SMILES notation for CID 71299666?
The canonical SMILES for CID 71299666 is O=C(O)C1=C/C(=N\Nc2ccc(-c3ccc(N/N=C4\C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.[Na].
What is the InChIKey of CID 71299666?
The InChIKey is ZAKSMFMRJSRDGW-QTMZSCGTSA-N. The full InChI is InChI=1S/C35H25N5O7S.Na/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24;/h1-20,36-38H,(H,43,44)(H,45,46,47);/b39-28-,40-33-;.
What are the key properties of CID 71299666?
CID 71299666 has a molecular weight of 682.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71299666 is sourced from PubChem (CID 71299666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).