CID 158880489

C32H42B6Br3N3O4 — CID 158880489

IUPAC—
SMILESBrc1ccc(Br)nc1.Cc1nc(C2CC2)ccc1B1OC(C)(C)C(C)(C)O1.Cc1nc(C2CC2)ccc1Br.OB(O)C1CC1.[B]B([B])[B]
InChIInChI=1S/C15H22BNO2.C9H10BrN.C5H3Br2N.C3H7BO2.B4/c1-10-12(8-9-13(17-10)11-6-7-11)16-18-14(2,3)15(4,5)19-16;1-6-8(10)4-5-9(11-6)7-2-3-7;6-4-1-2-5(7)8-3-4;5-4(6)3-1-2-3;1-4(2)3/h8-9,11H,6-7H2,1-5H3;4-5,7H,2-3H2,1H3;1-3H;3,5-6H,1-2H2;
InChIKeyKIICMHLARMUSGK-UHFFFAOYSA-N
MW837.29 g/mol
LogP6.30
Rot. Bonds4

About CID 158880489

CID 158880489 (PubChem CID 158880489) has the molecular formula C32H42B6Br3N3O4 and a molecular weight of 837.29 g/mol.

Molecular Properties

Compound NameCID 158880489
PubChem CID158880489
Molecular FormulaC32H42B6Br3N3O4
Molecular Weight837.29 g/mol
Exact Mass835.13
IUPAC Name—
SMILESBrc1ccc(Br)nc1.Cc1nc(C2CC2)ccc1B1OC(C)(C)C(C)(C)O1.Cc1nc(C2CC2)ccc1Br.OB(O)C1CC1.[B]B([B])[B]
InChIInChI=1S/C15H22BNO2.C9H10BrN.C5H3Br2N.C3H7BO2.B4/c1-10-12(8-9-13(17-10)11-6-7-11)16-18-14(2,3)15(4,5)19-16;1-6-8(10)4-5-9(11-6)7-2-3-7;6-4-1-2-5(7)8-3-4;5-4(6)3-1-2-3;1-4(2)3/h8-9,11H,6-7H2,1-5H3;4-5,7H,2-3H2,1H3;1-3H;3,5-6H,1-2H2;
InChIKeyKIICMHLARMUSGK-UHFFFAOYSA-N
XLogP6.30
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.29
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158880489?
The IUPAC name of CID 158880489 (CID 158880489) is not available.
What is the SMILES notation for CID 158880489?
The canonical SMILES for CID 158880489 is Brc1ccc(Br)nc1.Cc1nc(C2CC2)ccc1B1OC(C)(C)C(C)(C)O1.Cc1nc(C2CC2)ccc1Br.OB(O)C1CC1.[B]B([B])[B].
What is the InChIKey of CID 158880489?
The InChIKey is KIICMHLARMUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2.C9H10BrN.C5H3Br2N.C3H7BO2.B4/c1-10-12(8-9-13(17-10)11-6-7-11)16-18-14(2,3)15(4,5)19-16;1-6-8(10)4-5-9(11-6)7-2-3-7;6-4-1-2-5(7)8-3-4;5-4(6)3-1-2-3;1-4(2)3/h8-9,11H,6-7H2,1-5H3;4-5,7H,2-3H2,1H3;1-3H;3,5-6H,1-2H2;.
What are the key properties of CID 158880489?
CID 158880489 has a molecular weight of 837.29 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158880489 is sourced from PubChem (CID 158880489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).