CID 164758928

C52H30F4N4O4S2 — CID 164758928

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C52H30F4N4O4S2/c1-59-41(23-57)45-27-17-37(53)39(55)19-29(27)47(61)33(45)13-25-15-35-49(65-25)31-21-44-32(22-43(31)63-51(35)9-5-3-6-10-51)50-36(52(64-44)11-7-4-8-12-52)16-26(66-50)14-34-46(42(24-58)60-2)28-18-38(54)40(56)20-30(28)48(34)62/h13-22H,3-12H2/b33-13-,34-14-,45-41-,46-42+
InChIKeyGMRZACRKTHOJFZ-OZTNSYLMSA-N
MW914.96 g/mol
LogP13.67
Rot. Bonds2

About CID 164758928

CID 164758928 (PubChem CID 164758928) has the molecular formula C52H30F4N4O4S2 and a molecular weight of 914.96 g/mol.

Molecular Properties

Compound NameCID 164758928
PubChem CID164758928
Molecular FormulaC52H30F4N4O4S2
Molecular Weight914.96 g/mol
Exact Mass914.16
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C52H30F4N4O4S2/c1-59-41(23-57)45-27-17-37(53)39(55)19-29(27)47(61)33(45)13-25-15-35-49(65-25)31-21-44-32(22-43(31)63-51(35)9-5-3-6-10-51)50-36(52(64-44)11-7-4-8-12-52)16-26(66-50)14-34-46(42(24-58)60-2)28-18-38(54)40(56)20-30(28)48(34)62/h13-22H,3-12H2/b33-13-,34-14-,45-41-,46-42+
InChIKeyGMRZACRKTHOJFZ-OZTNSYLMSA-N
XLogP13.67
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.96
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 164758928?
The IUPAC name of CID 164758928 (CID 164758928) is not available.
What is the SMILES notation for CID 164758928?
The canonical SMILES for CID 164758928 is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of CID 164758928?
The InChIKey is GMRZACRKTHOJFZ-OZTNSYLMSA-N. The full InChI is InChI=1S/C52H30F4N4O4S2/c1-59-41(23-57)45-27-17-37(53)39(55)19-29(27)47(61)33(45)13-25-15-35-49(65-25)31-21-44-32(22-43(31)63-51(35)9-5-3-6-10-51)50-36(52(64-44)11-7-4-8-12-52)16-26(66-50)14-34-46(42(24-58)60-2)28-18-38(54)40(56)20-30(28)48(34)62/h13-22H,3-12H2/b33-13-,34-14-,45-41-,46-42+.
What are the key properties of CID 164758928?
CID 164758928 has a molecular weight of 914.96 g/mol, XLogP of 13.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758928 is sourced from PubChem (CID 164758928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).