CID 162171539

C30H31BCl2N2 — CID 162171539

IUPAC—
SMILESCCC(C)(C)Cc1cnc(Cc2ccc(Cl)cc2Cl)[nH]1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H20Cl2N2.C14H11B/c1-4-16(2,3)9-13-10-19-15(20-13)7-11-5-6-12(17)8-14(11)18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,20);1-11H
InChIKeyRRQWQBZRGJMUJN-UHFFFAOYSA-N
MW501.31 g/mol
LogP8.53
Rot. Bonds7

About CID 162171539

CID 162171539 (PubChem CID 162171539) has the molecular formula C30H31BCl2N2 and a molecular weight of 501.31 g/mol.

Molecular Properties

Compound NameCID 162171539
PubChem CID162171539
Molecular FormulaC30H31BCl2N2
Molecular Weight501.31 g/mol
Exact Mass500.20
IUPAC Name—
SMILESCCC(C)(C)Cc1cnc(Cc2ccc(Cl)cc2Cl)[nH]1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H20Cl2N2.C14H11B/c1-4-16(2,3)9-13-10-19-15(20-13)7-11-5-6-12(17)8-14(11)18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,20);1-11H
InChIKeyRRQWQBZRGJMUJN-UHFFFAOYSA-N
XLogP8.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.31
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162171539?
The IUPAC name of CID 162171539 (CID 162171539) is not available.
What is the SMILES notation for CID 162171539?
The canonical SMILES for CID 162171539 is CCC(C)(C)Cc1cnc(Cc2ccc(Cl)cc2Cl)[nH]1.[B]C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 162171539?
The InChIKey is RRQWQBZRGJMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2.C14H11B/c1-4-16(2,3)9-13-10-19-15(20-13)7-11-5-6-12(17)8-14(11)18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,20);1-11H.
What are the key properties of CID 162171539?
CID 162171539 has a molecular weight of 501.31 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162171539 is sourced from PubChem (CID 162171539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).