CID 164765000

C46H40N4O2S5 — CID 164765000

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OCCC)c(C2=Cc3sc4c5c(sc4c3C23CCCCC3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)cc2C52CCCCC2)s1
InChIInChI=1S/C46H40N4O2S5/c1-4-16-51-33-21-30(19-28(26-49)50-3)53-39(33)31-22-35-37(45(31)12-8-6-9-13-45)42-44(55-35)38-43(57-42)40-32(46(38)14-10-7-11-15-46)23-36(56-40)41-34(52-17-5-2)20-29(54-41)18-27(24-47)25-48/h18-23H,4-17H2,1-2H3/b28-19+
InChIKeyXYQHHXYWFAYVKL-TURZUDJPSA-N
MW841.19 g/mol
LogP14.59
Rot. Bonds10

About CID 164765000

CID 164765000 (PubChem CID 164765000) has the molecular formula C46H40N4O2S5 and a molecular weight of 841.19 g/mol.

Molecular Properties

Compound NameCID 164765000
PubChem CID164765000
Molecular FormulaC46H40N4O2S5
Molecular Weight841.19 g/mol
Exact Mass840.18
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OCCC)c(C2=Cc3sc4c5c(sc4c3C23CCCCC3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)cc2C52CCCCC2)s1
InChIInChI=1S/C46H40N4O2S5/c1-4-16-51-33-21-30(19-28(26-49)50-3)53-39(33)31-22-35-37(45(31)12-8-6-9-13-45)42-44(55-35)38-43(57-42)40-32(46(38)14-10-7-11-15-46)23-36(56-40)41-34(52-17-5-2)20-29(54-41)18-27(24-47)25-48/h18-23H,4-17H2,1-2H3/b28-19+
InChIKeyXYQHHXYWFAYVKL-TURZUDJPSA-N
XLogP14.59
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.19
LogP ≤ 514.59
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 164765000?
The IUPAC name of CID 164765000 (CID 164765000) is not available.
What is the SMILES notation for CID 164765000?
The canonical SMILES for CID 164765000 is [C-]#[N+]/C(C#N)=C/c1cc(OCCC)c(C2=Cc3sc4c5c(sc4c3C23CCCCC3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)cc2C52CCCCC2)s1.
What is the InChIKey of CID 164765000?
The InChIKey is XYQHHXYWFAYVKL-TURZUDJPSA-N. The full InChI is InChI=1S/C46H40N4O2S5/c1-4-16-51-33-21-30(19-28(26-49)50-3)53-39(33)31-22-35-37(45(31)12-8-6-9-13-45)42-44(55-35)38-43(57-42)40-32(46(38)14-10-7-11-15-46)23-36(56-40)41-34(52-17-5-2)20-29(54-41)18-27(24-47)25-48/h18-23H,4-17H2,1-2H3/b28-19+.
What are the key properties of CID 164765000?
CID 164765000 has a molecular weight of 841.19 g/mol, XLogP of 14.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765000 is sourced from PubChem (CID 164765000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).