CID 167687064

C45H44BBrCl4N- — CID 167687064

IUPAC—
SMILESCC(C)(C)c1ccc(Cc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[B-]
InChIInChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.B/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1
InChIKeyLPDINFAKSLMQKP-UHFFFAOYSA-N
MW831.38 g/mol
LogP15.16
Rot. Bonds4

About CID 167687064

CID 167687064 (PubChem CID 167687064) has the molecular formula C45H44BBrCl4N- and a molecular weight of 831.38 g/mol.

Molecular Properties

Compound NameCID 167687064
PubChem CID167687064
Molecular FormulaC45H44BBrCl4N-
Molecular Weight831.38 g/mol
Exact Mass828.15
IUPAC Name—
SMILESCC(C)(C)c1ccc(Cc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[B-]
InChIInChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.B/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1
InChIKeyLPDINFAKSLMQKP-UHFFFAOYSA-N
XLogP15.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.38
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167687064?
The IUPAC name of CID 167687064 (CID 167687064) is not available.
What is the SMILES notation for CID 167687064?
The canonical SMILES for CID 167687064 is CC(C)(C)c1ccc(Cc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[B-].
What is the InChIKey of CID 167687064?
The InChIKey is LPDINFAKSLMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.B/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1.
What are the key properties of CID 167687064?
CID 167687064 has a molecular weight of 831.38 g/mol, XLogP of 15.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167687064 is sourced from PubChem (CID 167687064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).