CID 164759019

C42H32N4O2S5 — CID 164759019

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4OC)sc32)s1
InChIInChI=1S/C42H32N4O2S5/c1-45-23(21-43)15-25-17-28(47-3)37(49-25)30-19-27-36(51-30)33-34(41(27)11-7-5-8-12-41)40-35(42(33)13-9-6-10-14-42)39-32(53-40)20-31(52-39)38-29(48-4)18-26(50-38)16-24(22-44)46-2/h15-20H,5-14H2,3-4H3/b23-15+,24-16-
InChIKeyAYLBLFKBEOSNDY-LGBOEXNSSA-N
MW785.08 g/mol
LogP13.41
Rot. Bonds6

About CID 164759019

CID 164759019 (PubChem CID 164759019) has the molecular formula C42H32N4O2S5 and a molecular weight of 785.08 g/mol.

Molecular Properties

Compound NameCID 164759019
PubChem CID164759019
Molecular FormulaC42H32N4O2S5
Molecular Weight785.08 g/mol
Exact Mass784.11
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4OC)sc32)s1
InChIInChI=1S/C42H32N4O2S5/c1-45-23(21-43)15-25-17-28(47-3)37(49-25)30-19-27-36(51-30)33-34(41(27)11-7-5-8-12-41)40-35(42(33)13-9-6-10-14-42)39-32(53-40)20-31(52-39)38-29(48-4)18-26(50-38)16-24(22-44)46-2/h15-20H,5-14H2,3-4H3/b23-15+,24-16-
InChIKeyAYLBLFKBEOSNDY-LGBOEXNSSA-N
XLogP13.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.08
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164759019?
The IUPAC name of CID 164759019 (CID 164759019) is not available.
What is the SMILES notation for CID 164759019?
The canonical SMILES for CID 164759019 is [C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4sc(/C=C(\C#N)[N+]#[C-])cc4OC)sc32)s1.
What is the InChIKey of CID 164759019?
The InChIKey is AYLBLFKBEOSNDY-LGBOEXNSSA-N. The full InChI is InChI=1S/C42H32N4O2S5/c1-45-23(21-43)15-25-17-28(47-3)37(49-25)30-19-27-36(51-30)33-34(41(27)11-7-5-8-12-41)40-35(42(33)13-9-6-10-14-42)39-32(53-40)20-31(52-39)38-29(48-4)18-26(50-38)16-24(22-44)46-2/h15-20H,5-14H2,3-4H3/b23-15+,24-16-.
What are the key properties of CID 164759019?
CID 164759019 has a molecular weight of 785.08 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759019 is sourced from PubChem (CID 164759019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).