CID 139255724

C56H52FeN5O13 — CID 139255724

IUPAC—
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2].[N]=O
InChIInChI=1S/C56H52N4O12.Fe.NO/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;;1-2/h13-28H,1-12H3;;/q-2;+2;/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;
InChIKeyCMHAXSFLXPAWFJ-FROCSNILSA-N
MW1058.90 g/mol
LogP10.24
Rot. Bonds16

About CID 139255724

CID 139255724 (PubChem CID 139255724) has the molecular formula C56H52FeN5O13 and a molecular weight of 1058.90 g/mol.

Molecular Properties

Compound NameCID 139255724
PubChem CID139255724
Molecular FormulaC56H52FeN5O13
Molecular Weight1058.90 g/mol
Exact Mass1058.29
IUPAC Name—
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2].[N]=O
InChIInChI=1S/C56H52N4O12.Fe.NO/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;;1-2/h13-28H,1-12H3;;/q-2;+2;/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;
InChIKeyCMHAXSFLXPAWFJ-FROCSNILSA-N
XLogP10.24
TPSA204.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.90
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139255724?
The IUPAC name of CID 139255724 (CID 139255724) is not available.
What is the SMILES notation for CID 139255724?
The canonical SMILES for CID 139255724 is COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2].[N]=O.
What is the InChIKey of CID 139255724?
The InChIKey is CMHAXSFLXPAWFJ-FROCSNILSA-N. The full InChI is InChI=1S/C56H52N4O12.Fe.NO/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;;1-2/h13-28H,1-12H3;;/q-2;+2;/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;.
What are the key properties of CID 139255724?
CID 139255724 has a molecular weight of 1058.90 g/mol, XLogP of 10.24, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139255724 is sourced from PubChem (CID 139255724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).