CID 164759351

C50H28F4N6O4S2 — CID 164759351

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C50H28F4N6O4S2/c1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-37-,42-38+
InChIKeyJEDHKLFVYRPRRD-GZDPXYTFSA-N
MW916.94 g/mol
LogP12.46
Rot. Bonds2

About CID 164759351

CID 164759351 (PubChem CID 164759351) has the molecular formula C50H28F4N6O4S2 and a molecular weight of 916.94 g/mol.

Molecular Properties

Compound NameCID 164759351
PubChem CID164759351
Molecular FormulaC50H28F4N6O4S2
Molecular Weight916.94 g/mol
Exact Mass916.15
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C50H28F4N6O4S2/c1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-37-,42-38+
InChIKeyJEDHKLFVYRPRRD-GZDPXYTFSA-N
XLogP12.46
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.94
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 164759351?
The IUPAC name of CID 164759351 (CID 164759351) is not available.
What is the SMILES notation for CID 164759351?
The canonical SMILES for CID 164759351 is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of CID 164759351?
The InChIKey is JEDHKLFVYRPRRD-GZDPXYTFSA-N. The full InChI is InChI=1S/C50H28F4N6O4S2/c1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-37-,42-38+.
What are the key properties of CID 164759351?
CID 164759351 has a molecular weight of 916.94 g/mol, XLogP of 12.46, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759351 is sourced from PubChem (CID 164759351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).