CID 167051544

C52H28F4N4O4S4 — CID 167051544

IUPAC—
SMILESN#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H28F4N4O4S4/c53-35-15-27-29(17-37(35)55)41(61)31(39(27)23(19-57)20-58)11-25-13-33-45(65-25)47-43(63-51(33)7-3-1-4-8-51)49-50(67-47)44-48(68-49)46-34(52(64-44)9-5-2-6-10-52)14-26(66-46)12-32-40(24(21-59)22-60)28-16-36(54)38(56)18-30(28)42(32)62/h11-18H,1-10H2/b31-11-,32-12-
InChIKeyIWIKPVJKLBGXFN-JUVNVAMUSA-N
MW977.08 g/mol
LogP14.24
Rot. Bonds2

About CID 167051544

CID 167051544 (PubChem CID 167051544) has the molecular formula C52H28F4N4O4S4 and a molecular weight of 977.08 g/mol.

Molecular Properties

Compound NameCID 167051544
PubChem CID167051544
Molecular FormulaC52H28F4N4O4S4
Molecular Weight977.08 g/mol
Exact Mass976.09
IUPAC Name—
SMILESN#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H28F4N4O4S4/c53-35-15-27-29(17-37(35)55)41(61)31(39(27)23(19-57)20-58)11-25-13-33-45(65-25)47-43(63-51(33)7-3-1-4-8-51)49-50(67-47)44-48(68-49)46-34(52(64-44)9-5-2-6-10-52)14-26(66-46)12-32-40(24(21-59)22-60)28-16-36(54)38(56)18-30(28)42(32)62/h11-18H,1-10H2/b31-11-,32-12-
InChIKeyIWIKPVJKLBGXFN-JUVNVAMUSA-N
XLogP14.24
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.08
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167051544?
The IUPAC name of CID 167051544 (CID 167051544) is not available.
What is the SMILES notation for CID 167051544?
The canonical SMILES for CID 167051544 is N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 167051544?
The InChIKey is IWIKPVJKLBGXFN-JUVNVAMUSA-N. The full InChI is InChI=1S/C52H28F4N4O4S4/c53-35-15-27-29(17-37(35)55)41(61)31(39(27)23(19-57)20-58)11-25-13-33-45(65-25)47-43(63-51(33)7-3-1-4-8-51)49-50(67-47)44-48(68-49)46-34(52(64-44)9-5-2-6-10-52)14-26(66-46)12-32-40(24(21-59)22-60)28-16-36(54)38(56)18-30(28)42(32)62/h11-18H,1-10H2/b31-11-,32-12-.
What are the key properties of CID 167051544?
CID 167051544 has a molecular weight of 977.08 g/mol, XLogP of 14.24, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167051544 is sourced from PubChem (CID 167051544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).