CID 174144781

C42H50AsN8O4 — CID 174144781

IUPAC—
SMILESCC(=O)c1c(C)c2cnc([As]c3ccc(CCN4CCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C42H50AsN8O4/c1-27-35-26-45-42(47-39(35)51(32-7-3-4-8-32)41(55)38(27)28(2)52)43-36-12-10-29(25-44-36)14-17-48-18-15-31(16-19-48)49-20-22-50(23-21-49)33-9-5-6-30(24-33)34-11-13-37(53)46-40(34)54/h5-6,9-10,12,24-26,31-32,34H,3-4,7-8,11,13-23H2,1-2H3,(H,46,53,54)
InChIKeyFMMBOTREZQDMLV-UHFFFAOYSA-N
MW805.84 g/mol
LogP2.82
Rot. Bonds10

About CID 174144781

CID 174144781 (PubChem CID 174144781) has the molecular formula C42H50AsN8O4 and a molecular weight of 805.84 g/mol.

Molecular Properties

Compound NameCID 174144781
PubChem CID174144781
Molecular FormulaC42H50AsN8O4
Molecular Weight805.84 g/mol
Exact Mass805.32
IUPAC Name—
SMILESCC(=O)c1c(C)c2cnc([As]c3ccc(CCN4CCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C42H50AsN8O4/c1-27-35-26-45-42(47-39(35)51(32-7-3-4-8-32)41(55)38(27)28(2)52)43-36-12-10-29(25-44-36)14-17-48-18-15-31(16-19-48)49-20-22-50(23-21-49)33-9-5-6-30(24-33)34-11-13-37(53)46-40(34)54/h5-6,9-10,12,24-26,31-32,34H,3-4,7-8,11,13-23H2,1-2H3,(H,46,53,54)
InChIKeyFMMBOTREZQDMLV-UHFFFAOYSA-N
XLogP2.82
TPSA133.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174144781?
The IUPAC name of CID 174144781 (CID 174144781) is not available.
What is the SMILES notation for CID 174144781?
The canonical SMILES for CID 174144781 is CC(=O)c1c(C)c2cnc([As]c3ccc(CCN4CCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of CID 174144781?
The InChIKey is FMMBOTREZQDMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50AsN8O4/c1-27-35-26-45-42(47-39(35)51(32-7-3-4-8-32)41(55)38(27)28(2)52)43-36-12-10-29(25-44-36)14-17-48-18-15-31(16-19-48)49-20-22-50(23-21-49)33-9-5-6-30(24-33)34-11-13-37(53)46-40(34)54/h5-6,9-10,12,24-26,31-32,34H,3-4,7-8,11,13-23H2,1-2H3,(H,46,53,54).
What are the key properties of CID 174144781?
CID 174144781 has a molecular weight of 805.84 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174144781 is sourced from PubChem (CID 174144781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).