CID 164765038

C48H34F4N2O6S2 — CID 164765038

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6=C(SC(C=C7C(=O)c8cc(F)c(F)cc8C7=O)N6)C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H34F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22,37,53H,1-10H2
InChIKeyWEHMUOJEXIUVCH-UHFFFAOYSA-N
MW874.93 g/mol
LogP10.30
Rot. Bonds2

About CID 164765038

CID 164765038 (PubChem CID 164765038) has the molecular formula C48H34F4N2O6S2 and a molecular weight of 874.93 g/mol.

Molecular Properties

Compound NameCID 164765038
PubChem CID164765038
Molecular FormulaC48H34F4N2O6S2
Molecular Weight874.93 g/mol
Exact Mass874.18
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6=C(SC(C=C7C(=O)c8cc(F)c(F)cc8C7=O)N6)C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C48H34F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22,37,53H,1-10H2
InChIKeyWEHMUOJEXIUVCH-UHFFFAOYSA-N
XLogP10.30
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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 164765038?
The IUPAC name of CID 164765038 (CID 164765038) is not available.
What is the SMILES notation for CID 164765038?
The canonical SMILES for CID 164765038 is O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6=C(SC(C=C7C(=O)c8cc(F)c(F)cc8C7=O)N6)C5=CC4C=C2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164765038?
The InChIKey is WEHMUOJEXIUVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F4N2O6S2/c49-31-15-23-24(16-32(31)50)40(56)29(39(23)55)19-37-53-45-43(61-37)27-11-22-14-36-28(12-21(22)13-35(27)59-47(45)7-3-1-4-8-47)44-46(48(60-36)9-5-2-6-10-48)54-38(62-44)20-30-41(57)25-17-33(51)34(52)18-26(25)42(30)58/h11-22,37,53H,1-10H2.
What are the key properties of CID 164765038?
CID 164765038 has a molecular weight of 874.93 g/mol, XLogP of 10.30, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765038 is sourced from PubChem (CID 164765038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).