CID 168969756

C40H40N3O6SSe — CID 168969756

IUPAC—
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C40H40N3O6SSe/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2/h7-19,21-22,25H,20,23-24H2,1-6H3/t25-/m1/s1
InChIKeyBNEOBEUTKVEYQO-RUZDIDTESA-N
MW769.80 g/mol
LogP6.62
Rot. Bonds9

About CID 168969756

CID 168969756 (PubChem CID 168969756) has the molecular formula C40H40N3O6SSe and a molecular weight of 769.80 g/mol.

Molecular Properties

Compound NameCID 168969756
PubChem CID168969756
Molecular FormulaC40H40N3O6SSe
Molecular Weight769.80 g/mol
Exact Mass770.18
IUPAC Name—
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C
InChIInChI=1S/C40H40N3O6SSe/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2/h7-19,21-22,25H,20,23-24H2,1-6H3/t25-/m1/s1
InChIKeyBNEOBEUTKVEYQO-RUZDIDTESA-N
XLogP6.62
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.80
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168969756?
The IUPAC name of CID 168969756 (CID 168969756) is not available.
What is the SMILES notation for CID 168969756?
The canonical SMILES for CID 168969756 is COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3C)n(C)c2C)c2ccc(O[Se])cc2)c1C.
What is the InChIKey of CID 168969756?
The InChIKey is BNEOBEUTKVEYQO-RUZDIDTESA-N. The full InChI is InChI=1S/C40H40N3O6SSe/c1-25-20-28-10-7-8-11-30(28)24-42(25)39(44)34-19-18-33(50(6,46)47)21-36(34)37-22-35(27(3)41(37)4)40(45)43(31-14-16-32(49-51)17-15-31)23-29-12-9-13-38(48-5)26(29)2/h7-19,21-22,25H,20,23-24H2,1-6H3/t25-/m1/s1.
What are the key properties of CID 168969756?
CID 168969756 has a molecular weight of 769.80 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168969756 is sourced from PubChem (CID 168969756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).