CID 139183695

C70H63Cl9N12O4Zn — CID 139183695

IUPAC—
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1CCN2CCN3CCC(=O)Nc4ccccc4-c4c5ccc([n-]5)c(c5ccc([n-]5)[c+](-c5ccccc5NC(=O)CCc5cccnc5)c5ccc([n-]5)[c+](c5ccc4[n-]5)-c4ccccc4/[NH+]=C(\[O-])CCN(CC2)CC3)-c2ccccc2N1.[Zn+2]
InChIInChI=1S/C67H60N12O4.3CHCl3.Zn/c80-60(28-19-43-10-9-32-68-42-43)73-48-15-5-1-11-44(48)64-52-20-22-54(69-52)65-45-12-2-6-16-49(45)74-61(81)29-33-77-36-37-78-34-30-62(82)75-50-17-7-3-13-46(50)66(55-23-21-53(64)70-55)57-25-27-59(72-57)67(58-26-24-56(65)71-58)47-14-4-8-18-51(47)76-63(83)31-35-79(40-38-77)41-39-78;3*2-1(3)4;/h1-18,20-27,32,42H,19,28-31,33-41H2,(H,73,80)(H,74,81)(H,75,82)(H,76,83);3*1H;/q-2;;;;+2/b65-56-,67-58-;;;;
InChIKeyLTDOLCXPDYGDCT-RVSHXVRBSA-N
MW1520.82 g/mol
LogP13.87
Rot. Bonds5

About CID 139183695

CID 139183695 (PubChem CID 139183695) has the molecular formula C70H63Cl9N12O4Zn and a molecular weight of 1520.82 g/mol.

Molecular Properties

Compound NameCID 139183695
PubChem CID139183695
Molecular FormulaC70H63Cl9N12O4Zn
Molecular Weight1520.82 g/mol
Exact Mass1514.16
IUPAC Name—
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1CCN2CCN3CCC(=O)Nc4ccccc4-c4c5ccc([n-]5)c(c5ccc([n-]5)[c+](-c5ccccc5NC(=O)CCc5cccnc5)c5ccc([n-]5)[c+](c5ccc4[n-]5)-c4ccccc4/[NH+]=C(\[O-])CCN(CC2)CC3)-c2ccccc2N1.[Zn+2]
InChIInChI=1S/C67H60N12O4.3CHCl3.Zn/c80-60(28-19-43-10-9-32-68-42-43)73-48-15-5-1-11-44(48)64-52-20-22-54(69-52)65-45-12-2-6-16-49(45)74-61(81)29-33-77-36-37-78-34-30-62(82)75-50-17-7-3-13-46(50)66(55-23-21-53(64)70-55)57-25-27-59(72-57)67(58-26-24-56(65)71-58)47-14-4-8-18-51(47)76-63(83)31-35-79(40-38-77)41-39-78;3*2-1(3)4;/h1-18,20-27,32,42H,19,28-31,33-41H2,(H,73,80)(H,74,81)(H,75,82)(H,76,83);3*1H;/q-2;;;;+2/b65-56-,67-58-;;;;
InChIKeyLTDOLCXPDYGDCT-RVSHXVRBSA-N
XLogP13.87
TPSA203.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001520.82
LogP ≤ 513.87
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 139183695?
The IUPAC name of CID 139183695 (CID 139183695) is not available.
What is the SMILES notation for CID 139183695?
The canonical SMILES for CID 139183695 is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1CCN2CCN3CCC(=O)Nc4ccccc4-c4c5ccc([n-]5)c(c5ccc([n-]5)[c+](-c5ccccc5NC(=O)CCc5cccnc5)c5ccc([n-]5)[c+](c5ccc4[n-]5)-c4ccccc4/[NH+]=C(\[O-])CCN(CC2)CC3)-c2ccccc2N1.[Zn+2].
What is the InChIKey of CID 139183695?
The InChIKey is LTDOLCXPDYGDCT-RVSHXVRBSA-N. The full InChI is InChI=1S/C67H60N12O4.3CHCl3.Zn/c80-60(28-19-43-10-9-32-68-42-43)73-48-15-5-1-11-44(48)64-52-20-22-54(69-52)65-45-12-2-6-16-49(45)74-61(81)29-33-77-36-37-78-34-30-62(82)75-50-17-7-3-13-46(50)66(55-23-21-53(64)70-55)57-25-27-59(72-57)67(58-26-24-56(65)71-58)47-14-4-8-18-51(47)76-63(83)31-35-79(40-38-77)41-39-78;3*2-1(3)4;/h1-18,20-27,32,42H,19,28-31,33-41H2,(H,73,80)(H,74,81)(H,75,82)(H,76,83);3*1H;/q-2;;;;+2/b65-56-,67-58-;;;;.
What are the key properties of CID 139183695?
CID 139183695 has a molecular weight of 1520.82 g/mol, XLogP of 13.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139183695 is sourced from PubChem (CID 139183695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).