CID 167051907

C43H40O4S2 — CID 167051907

IUPAC—
SMILESC=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C
InChIInChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-
InChIKeyKZKPUFUOVYGWKA-UYRLWDFWSA-N
MW684.92 g/mol
LogP10.39
Rot. Bonds3

About CID 167051907

CID 167051907 (PubChem CID 167051907) has the molecular formula C43H40O4S2 and a molecular weight of 684.92 g/mol.

Molecular Properties

Compound NameCID 167051907
PubChem CID167051907
Molecular FormulaC43H40O4S2
Molecular Weight684.92 g/mol
Exact Mass684.24
IUPAC Name—
SMILESC=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C
InChIInChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-
InChIKeyKZKPUFUOVYGWKA-UYRLWDFWSA-N
XLogP10.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167051907?
The IUPAC name of CID 167051907 (CID 167051907) is not available.
What is the SMILES notation for CID 167051907?
The canonical SMILES for CID 167051907 is C=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C.
What is the InChIKey of CID 167051907?
The InChIKey is KZKPUFUOVYGWKA-UYRLWDFWSA-N. The full InChI is InChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-.
What are the key properties of CID 167051907?
CID 167051907 has a molecular weight of 684.92 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167051907 is sourced from PubChem (CID 167051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).