CID 139194174

C92H68Cl2N8 — CID 139194174

IUPAC—
SMILESClCCCl.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1
InChIInChI=1S/2C45H32N4.C2H4Cl2/c2*1-49-29-34-28-41(49)45(33-20-12-5-13-21-33)40-27-26-39(48-40)44(32-18-10-4-11-19-32)38-25-24-37(47-38)43(31-16-8-3-9-17-31)36-23-22-35(46-36)42(34)30-14-6-2-7-15-30;3-1-2-4/h2*2-29,47H,1H3;1-2H2/b2*43-37-,44-38-;
InChIKeyWQWBFFNVCSOPHR-XDUWSROQSA-N
MW1356.52 g/mol
LogP15.69
Rot. Bonds9

About CID 139194174

CID 139194174 (PubChem CID 139194174) has the molecular formula C92H68Cl2N8 and a molecular weight of 1356.52 g/mol.

Molecular Properties

Compound NameCID 139194174
PubChem CID139194174
Molecular FormulaC92H68Cl2N8
Molecular Weight1356.52 g/mol
Exact Mass1354.49
IUPAC Name—
SMILESClCCCl.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1
InChIInChI=1S/2C45H32N4.C2H4Cl2/c2*1-49-29-34-28-41(49)45(33-20-12-5-13-21-33)40-27-26-39(48-40)44(32-18-10-4-11-19-32)38-25-24-37(47-38)43(31-16-8-3-9-17-31)36-23-22-35(46-36)42(34)30-14-6-2-7-15-30;3-1-2-4/h2*2-29,47H,1H3;1-2H2/b2*43-37-,44-38-;
InChIKeyWQWBFFNVCSOPHR-XDUWSROQSA-N
XLogP15.69
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.52
LogP ≤ 515.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139194174?
The IUPAC name of CID 139194174 (CID 139194174) is not available.
What is the SMILES notation for CID 139194174?
The canonical SMILES for CID 139194174 is ClCCCl.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.Cn1cc2cc1[C+](c1ccccc1)c1ccc([n-]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.
What is the InChIKey of CID 139194174?
The InChIKey is WQWBFFNVCSOPHR-XDUWSROQSA-N. The full InChI is InChI=1S/2C45H32N4.C2H4Cl2/c2*1-49-29-34-28-41(49)45(33-20-12-5-13-21-33)40-27-26-39(48-40)44(32-18-10-4-11-19-32)38-25-24-37(47-38)43(31-16-8-3-9-17-31)36-23-22-35(46-36)42(34)30-14-6-2-7-15-30;3-1-2-4/h2*2-29,47H,1H3;1-2H2/b2*43-37-,44-38-;.
What are the key properties of CID 139194174?
CID 139194174 has a molecular weight of 1356.52 g/mol, XLogP of 15.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139194174 is sourced from PubChem (CID 139194174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).