CID 139244880

C29H18Cl4N2+2 — CID 139244880

IUPAC—
SMILESC[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C29H18Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-14H,1-2H3/q+2
InChIKeyPMARRCLTWUDRJP-UHFFFAOYSA-N
MW536.29 g/mol
LogP8.04
Rot. Bonds2

About CID 139244880

CID 139244880 (PubChem CID 139244880) has the molecular formula C29H18Cl4N2+2 and a molecular weight of 536.29 g/mol.

Molecular Properties

Compound NameCID 139244880
PubChem CID139244880
Molecular FormulaC29H18Cl4N2+2
Molecular Weight536.29 g/mol
Exact Mass534.02
IUPAC Name—
SMILESC[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C29H18Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-14H,1-2H3/q+2
InChIKeyPMARRCLTWUDRJP-UHFFFAOYSA-N
XLogP8.04
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.29
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 139244880?
The IUPAC name of CID 139244880 (CID 139244880) is not available.
What is the SMILES notation for CID 139244880?
The canonical SMILES for CID 139244880 is C[n+]1c2cccc(Cl)c2c([C]c2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21.
What is the InChIKey of CID 139244880?
The InChIKey is PMARRCLTWUDRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-14H,1-2H3/q+2.
What are the key properties of CID 139244880?
CID 139244880 has a molecular weight of 536.29 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139244880 is sourced from PubChem (CID 139244880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).