CID 139145353

C224H168Cl6N16O16Zn4 — CID 139145353

IUPAC—
SMILESCCCCCC.ClC(Cl)Cl.ClC(Cl)Cl.[Zn].[Zn].[Zn].[Zn].c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1
InChIInChI=1S/4C54H38N4O4.C6H14.2CHCl3.4Zn/c4*1-3-11-35(12-4-1)51-41-23-27-45(55-41)53-39-15-7-9-17-49(39)61-33-31-59-37-19-21-38(22-20-37)60-32-34-62-50-18-10-8-16-40(50)54(46-28-24-42(51)56-46)48-30-26-44(58-48)52(36-13-5-2-6-14-36)43-25-29-47(53)57-43;1-3-5-6-4-2;2*2-1(3)4;;;;/h4*1-30H,31-34H2;3-6H2,1-2H3;2*1H;;;;
InChIKeyBFYWDMGFXLQXKD-UHFFFAOYSA-N
MW3814.18 g/mol
LogP43.09
Rot. Bonds11

About CID 139145353

CID 139145353 (PubChem CID 139145353) has the molecular formula C224H168Cl6N16O16Zn4 and a molecular weight of 3814.18 g/mol.

Molecular Properties

Compound NameCID 139145353
PubChem CID139145353
Molecular FormulaC224H168Cl6N16O16Zn4
Molecular Weight3814.18 g/mol
Exact Mass3802.81
IUPAC Name—
SMILESCCCCCC.ClC(Cl)Cl.ClC(Cl)Cl.[Zn].[Zn].[Zn].[Zn].c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1
InChIInChI=1S/4C54H38N4O4.C6H14.2CHCl3.4Zn/c4*1-3-11-35(12-4-1)51-41-23-27-45(55-41)53-39-15-7-9-17-49(39)61-33-31-59-37-19-21-38(22-20-37)60-32-34-62-50-18-10-8-16-40(50)54(46-28-24-42(51)56-46)48-30-26-44(58-48)52(36-13-5-2-6-14-36)43-25-29-47(53)57-43;1-3-5-6-4-2;2*2-1(3)4;;;;/h4*1-30H,31-34H2;3-6H2,1-2H3;2*1H;;;;
InChIKeyBFYWDMGFXLQXKD-UHFFFAOYSA-N
XLogP43.09
TPSA373.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003814.18
LogP ≤ 543.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 139145353?
The IUPAC name of CID 139145353 (CID 139145353) is not available.
What is the SMILES notation for CID 139145353?
The canonical SMILES for CID 139145353 is CCCCCC.ClC(Cl)Cl.ClC(Cl)Cl.[Zn].[Zn].[Zn].[Zn].c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.c1ccc([C+]2c3ccc([n-]3)[C+]3c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4ccc2[n-]4)c2ccccc2OCCOc2ccc(cc2)OCCOc2ccccc23)cc1.
What is the InChIKey of CID 139145353?
The InChIKey is BFYWDMGFXLQXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C54H38N4O4.C6H14.2CHCl3.4Zn/c4*1-3-11-35(12-4-1)51-41-23-27-45(55-41)53-39-15-7-9-17-49(39)61-33-31-59-37-19-21-38(22-20-37)60-32-34-62-50-18-10-8-16-40(50)54(46-28-24-42(51)56-46)48-30-26-44(58-48)52(36-13-5-2-6-14-36)43-25-29-47(53)57-43;1-3-5-6-4-2;2*2-1(3)4;;;;/h4*1-30H,31-34H2;3-6H2,1-2H3;2*1H;;;;.
What are the key properties of CID 139145353?
CID 139145353 has a molecular weight of 3814.18 g/mol, XLogP of 43.09, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139145353 is sourced from PubChem (CID 139145353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).