CID 139244876

C35H30Br2Cl4N2 — CID 139244876

IUPAC—
SMILESCCCC[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21.[Br-].[Br-]
InChIInChI=1S/C35H30Cl4N2.2BrH/c1-3-5-19-40-28-15-7-11-24(36)32(28)22(33-25(37)12-8-16-29(33)40)21-23-34-26(38)13-9-17-30(34)41(20-6-4-2)31-18-10-14-27(39)35(23)31;;/h7-18H,3-6,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJUUAGXVBEGHCPG-UHFFFAOYSA-L
MW780.26 g/mol
LogP4.57
Rot. Bonds8

About CID 139244876

CID 139244876 (PubChem CID 139244876) has the molecular formula C35H30Br2Cl4N2 and a molecular weight of 780.26 g/mol.

Molecular Properties

Compound NameCID 139244876
PubChem CID139244876
Molecular FormulaC35H30Br2Cl4N2
Molecular Weight780.26 g/mol
Exact Mass775.95
IUPAC Name—
SMILESCCCC[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21.[Br-].[Br-]
InChIInChI=1S/C35H30Cl4N2.2BrH/c1-3-5-19-40-28-15-7-11-24(36)32(28)22(33-25(37)12-8-16-29(33)40)21-23-34-26(38)13-9-17-30(34)41(20-6-4-2)31-18-10-14-27(39)35(23)31;;/h7-18H,3-6,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJUUAGXVBEGHCPG-UHFFFAOYSA-L
XLogP4.57
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139244876?
The IUPAC name of CID 139244876 (CID 139244876) is not available.
What is the SMILES notation for CID 139244876?
The canonical SMILES for CID 139244876 is CCCC[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](CCCC)c3cccc(Cl)c23)c2c(Cl)cccc21.[Br-].[Br-].
What is the InChIKey of CID 139244876?
The InChIKey is JUUAGXVBEGHCPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H30Cl4N2.2BrH/c1-3-5-19-40-28-15-7-11-24(36)32(28)22(33-25(37)12-8-16-29(33)40)21-23-34-26(38)13-9-17-30(34)41(20-6-4-2)31-18-10-14-27(39)35(23)31;;/h7-18H,3-6,19-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of CID 139244876?
CID 139244876 has a molecular weight of 780.26 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139244876 is sourced from PubChem (CID 139244876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).