CID 139114592

C87H62Cl9FeN10O6- — CID 139114592

IUPAC—
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2ccccc2[C+]2c3ccc([n-]3)[C+](c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2NC(=O)c2cccc(c2)CN(Cc2cccnc2)Cc2cccc(c2)C(=O)Nc2ccccc23)c2ccccc2NC(=O)c2cccc(c2)CC(C(=O)[O-])Cc2cccc1c2.[Fe]
InChIInChI=1S/C84H60N10O6.3CHCl3.Fe/c95-80-55-19-9-14-50(40-55)42-59(84(99)100)43-51-15-10-20-56(41-51)81(96)91-65-28-6-2-24-61(65)77-69-32-31-68(86-69)76(60-23-1-5-27-64(60)90-80)70-33-35-72(87-70)78-62-25-3-7-29-66(62)92-82(97)57-21-11-16-52(44-57)47-94(49-54-18-13-39-85-46-54)48-53-17-12-22-58(45-53)83(98)93-67-30-8-4-26-63(67)79(73-36-34-71(77)88-73)75-38-37-74(78)89-75;3*2-1(3)4;/h1-41,44-46,59H,42-43,47-49H2,(H,90,95)(H,91,96)(H,92,97)(H,93,98)(H,99,100);3*1H;/p-1
InChIKeyQALSZPVXOYTEBR-UHFFFAOYSA-M
MW1718.44 g/mol
LogP18.25
Rot. Bonds3

About CID 139114592

CID 139114592 (PubChem CID 139114592) has the molecular formula C87H62Cl9FeN10O6- and a molecular weight of 1718.44 g/mol.

Molecular Properties

Compound NameCID 139114592
PubChem CID139114592
Molecular FormulaC87H62Cl9FeN10O6-
Molecular Weight1718.44 g/mol
Exact Mass1713.14
IUPAC Name—
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2ccccc2[C+]2c3ccc([n-]3)[C+](c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2NC(=O)c2cccc(c2)CN(Cc2cccnc2)Cc2cccc(c2)C(=O)Nc2ccccc23)c2ccccc2NC(=O)c2cccc(c2)CC(C(=O)[O-])Cc2cccc1c2.[Fe]
InChIInChI=1S/C84H60N10O6.3CHCl3.Fe/c95-80-55-19-9-14-50(40-55)42-59(84(99)100)43-51-15-10-20-56(41-51)81(96)91-65-28-6-2-24-61(65)77-69-32-31-68(86-69)76(60-23-1-5-27-64(60)90-80)70-33-35-72(87-70)78-62-25-3-7-29-66(62)92-82(97)57-21-11-16-52(44-57)47-94(49-54-18-13-39-85-46-54)48-53-17-12-22-58(45-53)83(98)93-67-30-8-4-26-63(67)79(73-36-34-71(77)88-73)75-38-37-74(78)89-75;3*2-1(3)4;/h1-41,44-46,59H,42-43,47-49H2,(H,90,95)(H,91,96)(H,92,97)(H,93,98)(H,99,100);3*1H;/p-1
InChIKeyQALSZPVXOYTEBR-UHFFFAOYSA-M
XLogP18.25
TPSA229.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.44
LogP ≤ 518.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139114592?
The IUPAC name of CID 139114592 (CID 139114592) is not available.
What is the SMILES notation for CID 139114592?
The canonical SMILES for CID 139114592 is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2ccccc2[C+]2c3ccc([n-]3)[C+](c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2NC(=O)c2cccc(c2)CN(Cc2cccnc2)Cc2cccc(c2)C(=O)Nc2ccccc23)c2ccccc2NC(=O)c2cccc(c2)CC(C(=O)[O-])Cc2cccc1c2.[Fe].
What is the InChIKey of CID 139114592?
The InChIKey is QALSZPVXOYTEBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C84H60N10O6.3CHCl3.Fe/c95-80-55-19-9-14-50(40-55)42-59(84(99)100)43-51-15-10-20-56(41-51)81(96)91-65-28-6-2-24-61(65)77-69-32-31-68(86-69)76(60-23-1-5-27-64(60)90-80)70-33-35-72(87-70)78-62-25-3-7-29-66(62)92-82(97)57-21-11-16-52(44-57)47-94(49-54-18-13-39-85-46-54)48-53-17-12-22-58(45-53)83(98)93-67-30-8-4-26-63(67)79(73-36-34-71(77)88-73)75-38-37-74(78)89-75;3*2-1(3)4;/h1-41,44-46,59H,42-43,47-49H2,(H,90,95)(H,91,96)(H,92,97)(H,93,98)(H,99,100);3*1H;/p-1.
What are the key properties of CID 139114592?
CID 139114592 has a molecular weight of 1718.44 g/mol, XLogP of 18.25, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139114592 is sourced from PubChem (CID 139114592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).