CID 164759003

C48H42N4O2S2 — CID 164759003

IUPAC—
SMILES[C-]#[N+]/C(=C/1\CCCC(=C1)C2=CC3=C(S2)C4=CC5C=C6C(=CC5C=C4C7(O3)CCCCC7)C8=C(C=C(S8)C9=CC(=C(C#N)C#N)CCC9)OC61CCCCC1)/C#N
InChIInChI=1S/C48H42N4O2S2/c1-52-40(28-51)30-11-9-13-32(19-30)44-25-42-46(56-44)37-21-34-22-38-36(20-33(34)23-39(37)48(54-42)16-6-3-7-17-48)45-41(53-47(38)14-4-2-5-15-47)24-43(55-45)31-12-8-10-29(18-31)35(26-49)27-50/h18-25,33-34H,2-17H2/b40-30+
InChIKeyAMYRJCLWVVIDLK-QSWGGJQDSA-N
MW771.00 g/mol
LogP8.10
Rot. Bonds2

About CID 164759003

CID 164759003 (PubChem CID 164759003) has the molecular formula C48H42N4O2S2 and a molecular weight of 771.00 g/mol.

Molecular Properties

Compound NameCID 164759003
PubChem CID164759003
Molecular FormulaC48H42N4O2S2
Molecular Weight771.00 g/mol
Exact Mass770.27
IUPAC Name—
SMILES[C-]#[N+]/C(=C/1\CCCC(=C1)C2=CC3=C(S2)C4=CC5C=C6C(=CC5C=C4C7(O3)CCCCC7)C8=C(C=C(S8)C9=CC(=C(C#N)C#N)CCC9)OC61CCCCC1)/C#N
InChIInChI=1S/C48H42N4O2S2/c1-52-40(28-51)30-11-9-13-32(19-30)44-25-42-46(56-44)37-21-34-22-38-36(20-33(34)23-39(37)48(54-42)16-6-3-7-17-48)45-41(53-47(38)14-4-2-5-15-47)24-43(55-45)31-12-8-10-29(18-31)35(26-49)27-50/h18-25,33-34H,2-17H2/b40-30+
InChIKeyAMYRJCLWVVIDLK-QSWGGJQDSA-N
XLogP8.10
TPSA151.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity2180

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 58.10
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 164759003?
The IUPAC name of CID 164759003 (CID 164759003) is not available.
What is the SMILES notation for CID 164759003?
The canonical SMILES for CID 164759003 is [C-]#[N+]/C(=C/1\CCCC(=C1)C2=CC3=C(S2)C4=CC5C=C6C(=CC5C=C4C7(O3)CCCCC7)C8=C(C=C(S8)C9=CC(=C(C#N)C#N)CCC9)OC61CCCCC1)/C#N.
What is the InChIKey of CID 164759003?
The InChIKey is AMYRJCLWVVIDLK-QSWGGJQDSA-N. The full InChI is InChI=1S/C48H42N4O2S2/c1-52-40(28-51)30-11-9-13-32(19-30)44-25-42-46(56-44)37-21-34-22-38-36(20-33(34)23-39(37)48(54-42)16-6-3-7-17-48)45-41(53-47(38)14-4-2-5-15-47)24-43(55-45)31-12-8-10-29(18-31)35(26-49)27-50/h18-25,33-34H,2-17H2/b40-30+.
What are the key properties of CID 164759003?
CID 164759003 has a molecular weight of 771.00 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759003 is sourced from PubChem (CID 164759003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).