CID 164759210

C48H42N4O2S2 — CID 164759210

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C7=C/C(=C(\C#N)[N+]#[C-])CCC7)sc6C5=CC4C=C2OC32CCCCC2)CCC1
InChIInChI=1S/C48H42N4O2S2/c1-51-39(27-49)29-11-9-13-31(19-29)43-25-37-45(55-43)35-21-33-24-42-36(22-34(33)23-41(35)53-47(37)15-5-3-6-16-47)46-38(48(54-42)17-7-4-8-18-48)26-44(56-46)32-14-10-12-30(20-32)40(28-50)52-2/h19-26,33-34H,3-18H2/b39-29-,40-30+
InChIKeyNBHDZTOOQIANLB-IHQGOOSRSA-N
MW771.02 g/mol
LogP13.21
Rot. Bonds2

About CID 164759210

CID 164759210 (PubChem CID 164759210) has the molecular formula C48H42N4O2S2 and a molecular weight of 771.02 g/mol.

Molecular Properties

Compound NameCID 164759210
PubChem CID164759210
Molecular FormulaC48H42N4O2S2
Molecular Weight771.02 g/mol
Exact Mass770.27
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C7=C/C(=C(\C#N)[N+]#[C-])CCC7)sc6C5=CC4C=C2OC32CCCCC2)CCC1
InChIInChI=1S/C48H42N4O2S2/c1-51-39(27-49)29-11-9-13-31(19-29)43-25-37-45(55-43)35-21-33-24-42-36(22-34(33)23-41(35)53-47(37)15-5-3-6-16-47)46-38(48(54-42)17-7-4-8-18-48)26-44(56-46)32-14-10-12-30(20-32)40(28-50)52-2/h19-26,33-34H,3-18H2/b39-29-,40-30+
InChIKeyNBHDZTOOQIANLB-IHQGOOSRSA-N
XLogP13.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 164759210?
The IUPAC name of CID 164759210 (CID 164759210) is not available.
What is the SMILES notation for CID 164759210?
The canonical SMILES for CID 164759210 is [C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(C7=C/C(=C(\C#N)[N+]#[C-])CCC7)sc6C5=CC4C=C2OC32CCCCC2)CCC1.
What is the InChIKey of CID 164759210?
The InChIKey is NBHDZTOOQIANLB-IHQGOOSRSA-N. The full InChI is InChI=1S/C48H42N4O2S2/c1-51-39(27-49)29-11-9-13-31(19-29)43-25-37-45(55-43)35-21-33-24-42-36(22-34(33)23-41(35)53-47(37)15-5-3-6-16-47)46-38(48(54-42)17-7-4-8-18-48)26-44(56-46)32-14-10-12-30(20-32)40(28-50)52-2/h19-26,33-34H,3-18H2/b39-29-,40-30+.
What are the key properties of CID 164759210?
CID 164759210 has a molecular weight of 771.02 g/mol, XLogP of 13.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759210 is sourced from PubChem (CID 164759210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).