CID 157149127

C120H117B3Br2Ir2N8O4 — CID 157149127

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[B]c1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3]
InChIInChI=1S/2C21H20N.C17H13N2.C16H25BO2.C12H18BNO2.C11H7BN.2C11H7BrN.2Ir/c2*1-16(2)14-17-9-11-18(12-10-17)19-6-5-7-20(15-19)21-8-3-4-13-22-21;18-16-9-7-13(8-10-16)14-4-3-5-15(12-14)17-6-1-2-11-19-17;1-12(2)11-13-7-9-14(10-8-13)17-18-15(3,4)16(5,6)19-17;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;;/h2*3-6,8-13,15-16H,14H2,1-2H3;1-4,6-12H,18H2;7-10,12H,11H2,1-6H3;5-8H,14H2,1-4H3;3*1-3,5-8H;;/q3*-1;;;3*-1;2*+3
InChIKeyPQKPASHIWCLSOS-UHFFFAOYSA-N
MW2311.99 g/mol
LogP27.34
Rot. Bonds17

About CID 157149127

CID 157149127 (PubChem CID 157149127) has the molecular formula C120H117B3Br2Ir2N8O4 and a molecular weight of 2311.99 g/mol.

Molecular Properties

Compound NameCID 157149127
PubChem CID157149127
Molecular FormulaC120H117B3Br2Ir2N8O4
Molecular Weight2311.99 g/mol
Exact Mass2310.71
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[B]c1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3]
InChIInChI=1S/2C21H20N.C17H13N2.C16H25BO2.C12H18BNO2.C11H7BN.2C11H7BrN.2Ir/c2*1-16(2)14-17-9-11-18(12-10-17)19-6-5-7-20(15-19)21-8-3-4-13-22-21;18-16-9-7-13(8-10-16)14-4-3-5-15(12-14)17-6-1-2-11-19-17;1-12(2)11-13-7-9-14(10-8-13)17-18-15(3,4)16(5,6)19-17;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;;/h2*3-6,8-13,15-16H,14H2,1-2H3;1-4,6-12H,18H2;7-10,12H,11H2,1-6H3;5-8H,14H2,1-4H3;3*1-3,5-8H;;/q3*-1;;;3*-1;2*+3
InChIKeyPQKPASHIWCLSOS-UHFFFAOYSA-N
XLogP27.34
TPSA166.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.99
LogP ≤ 527.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157149127?
The IUPAC name of CID 157149127 (CID 157149127) is not available.
What is the SMILES notation for CID 157149127?
The canonical SMILES for CID 157149127 is Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[B]c1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3].
What is the InChIKey of CID 157149127?
The InChIKey is PQKPASHIWCLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N.C17H13N2.C16H25BO2.C12H18BNO2.C11H7BN.2C11H7BrN.2Ir/c2*1-16(2)14-17-9-11-18(12-10-17)19-6-5-7-20(15-19)21-8-3-4-13-22-21;18-16-9-7-13(8-10-16)14-4-3-5-15(12-14)17-6-1-2-11-19-17;1-12(2)11-13-7-9-14(10-8-13)17-18-15(3,4)16(5,6)19-17;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;;/h2*3-6,8-13,15-16H,14H2,1-2H3;1-4,6-12H,18H2;7-10,12H,11H2,1-6H3;5-8H,14H2,1-4H3;3*1-3,5-8H;;/q3*-1;;;3*-1;2*+3.
What are the key properties of CID 157149127?
CID 157149127 has a molecular weight of 2311.99 g/mol, XLogP of 27.34, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157149127 is sourced from PubChem (CID 157149127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).