CID 161497467

C14H15B34ClN2 — CID 161497467

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)ncn1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H15ClN2.B34/c1-14(2,3)13-8-12(16-9-17-13)10-4-6-11(15)7-5-10;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-9H,1-3H3;
InChIKeyZTRZOZIOTOVDAB-UHFFFAOYSA-N
MW614.35 g/mol
LogP-8.85
Rot. Bonds16

About CID 161497467

CID 161497467 (PubChem CID 161497467) has the molecular formula C14H15B34ClN2 and a molecular weight of 614.35 g/mol.

Molecular Properties

Compound NameCID 161497467
PubChem CID161497467
Molecular FormulaC14H15B34ClN2
Molecular Weight614.35 g/mol
Exact Mass620.41
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)ncn1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H15ClN2.B34/c1-14(2,3)13-8-12(16-9-17-13)10-4-6-11(15)7-5-10;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-9H,1-3H3;
InChIKeyZTRZOZIOTOVDAB-UHFFFAOYSA-N
XLogP-8.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.35
LogP ≤ 5-8.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 161497467?
The IUPAC name of CID 161497467 (CID 161497467) is not available.
What is the SMILES notation for CID 161497467?
The canonical SMILES for CID 161497467 is CC(C)(C)c1cc(-c2ccc(Cl)cc2)ncn1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 161497467?
The InChIKey is ZTRZOZIOTOVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2.B34/c1-14(2,3)13-8-12(16-9-17-13)10-4-6-11(15)7-5-10;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h4-9H,1-3H3;.
What are the key properties of CID 161497467?
CID 161497467 has a molecular weight of 614.35 g/mol, XLogP of -8.85, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161497467 is sourced from PubChem (CID 161497467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).