CID 140777617

C48H27CuN4O8 — CID 140777617

IUPAC—
SMILESO=C(O)c1c[c]c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C48H29N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-7,9-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyASBZPEILEGRIIM-DAJBKUBHSA-L
MW851.31 g/mol
LogP9.17
Rot. Bonds8

About CID 140777617

CID 140777617 (PubChem CID 140777617) has the molecular formula C48H27CuN4O8 and a molecular weight of 851.31 g/mol.

Molecular Properties

Compound NameCID 140777617
PubChem CID140777617
Molecular FormulaC48H27CuN4O8
Molecular Weight851.31 g/mol
Exact Mass850.11
IUPAC Name—
SMILESO=C(O)c1c[c]c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C48H29N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-7,9-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyASBZPEILEGRIIM-DAJBKUBHSA-L
XLogP9.17
TPSA203.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.31
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
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Frequently Asked Questions

What is the IUPAC name of CID 140777617?
The IUPAC name of CID 140777617 (CID 140777617) is not available.
What is the SMILES notation for CID 140777617?
The canonical SMILES for CID 140777617 is O=C(O)c1c[c]c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].
What is the InChIKey of CID 140777617?
The InChIKey is ASBZPEILEGRIIM-DAJBKUBHSA-L. The full InChI is InChI=1S/C48H29N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-7,9-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of CID 140777617?
CID 140777617 has a molecular weight of 851.31 g/mol, XLogP of 9.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140777617 is sourced from PubChem (CID 140777617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).