CID 58584373

C72H51MnN8O6Ra+ — CID 58584373

IUPAC—
SMILESCc1cccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4nc(c(-c5cccc[n+]5Cc5cccc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2].[Ra]
InChIInChI=1S/C72H52N8O6.Mn.Ra/c1-46-14-10-15-47(38-46)42-77-34-6-2-22-62(77)66-54-26-28-56(73-54)67(63-23-3-7-35-78(63)43-48-16-11-19-51(39-48)70(81)82)58-30-32-60(75-58)69(65-25-5-9-37-80(65)45-50-18-13-21-53(41-50)72(85)86)61-33-31-59(76-61)68(57-29-27-55(66)74-57)64-24-4-8-36-79(64)44-49-17-12-20-52(40-49)71(83)84;;/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86);;/q;+2;/p-1/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+;;
InChIKeyRRCPTWYLVPTZDF-KFKOZBNGSA-M
MW1405.19 g/mol
LogP7.32
Rot. Bonds15

About CID 58584373

CID 58584373 (PubChem CID 58584373) has the molecular formula C72H51MnN8O6Ra+ and a molecular weight of 1405.19 g/mol.

Molecular Properties

Compound NameCID 58584373
PubChem CID58584373
Molecular FormulaC72H51MnN8O6Ra+
Molecular Weight1405.19 g/mol
Exact Mass1404.36
IUPAC Name—
SMILESCc1cccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4nc(c(-c5cccc[n+]5Cc5cccc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2].[Ra]
InChIInChI=1S/C72H52N8O6.Mn.Ra/c1-46-14-10-15-47(38-46)42-77-34-6-2-22-62(77)66-54-26-28-56(73-54)67(63-23-3-7-35-78(63)43-48-16-11-19-51(39-48)70(81)82)58-30-32-60(75-58)69(65-25-5-9-37-80(65)45-50-18-13-21-53(41-50)72(85)86)61-33-31-59(76-61)68(57-29-27-55(66)74-57)64-24-4-8-36-79(64)44-49-17-12-20-52(40-49)71(83)84;;/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86);;/q;+2;/p-1/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+;;
InChIKeyRRCPTWYLVPTZDF-KFKOZBNGSA-M
XLogP7.32
TPSA189.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.19
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58584373?
The IUPAC name of CID 58584373 (CID 58584373) is not available.
What is the SMILES notation for CID 58584373?
The canonical SMILES for CID 58584373 is Cc1cccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4ccc([n-]4)c(-c4cccc[n+]4Cc4cccc(C(=O)[O-])c4)c4nc(c(-c5cccc[n+]5Cc5cccc(C(=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2].[Ra].
What is the InChIKey of CID 58584373?
The InChIKey is RRCPTWYLVPTZDF-KFKOZBNGSA-M. The full InChI is InChI=1S/C72H52N8O6.Mn.Ra/c1-46-14-10-15-47(38-46)42-77-34-6-2-22-62(77)66-54-26-28-56(73-54)67(63-23-3-7-35-78(63)43-48-16-11-19-51(39-48)70(81)82)58-30-32-60(75-58)69(65-25-5-9-37-80(65)45-50-18-13-21-53(41-50)72(85)86)61-33-31-59(76-61)68(57-29-27-55(66)74-57)64-24-4-8-36-79(64)44-49-17-12-20-52(40-49)71(83)84;;/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86);;/q;+2;/p-1/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+;;.
What are the key properties of CID 58584373?
CID 58584373 has a molecular weight of 1405.19 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58584373 is sourced from PubChem (CID 58584373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).