CID 158499616

C73H81BF3Ir2N4O7S-4 — CID 158499616

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c4c(oc23)CCCC4)c1.CC(C)(C)c1ccnc(-c2cccc3c4c(oc23)CCCC4)c1.CO.CO.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S(=O)([O-])C(F)(F)F.[B].[Ir].[Ir]
InChIInChI=1S/C21H23NO.C21H22NO.2C14H14N.CHF3O3S.2CH4O.B.2Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;2-1(3,4)8(5,6)7;2*1-2;;;/h6,8-9,11-13H,4-5,7,10H2,1-3H3;6,8,11-13H,4-5,7,10H2,1-3H3;2*4-6,8-9H,1-3H3;(H,5,6,7);2*2H,1H3;;;/q;3*-1;;;;;;/p-1
InChIKeyWVFHTHOLABTCEJ-UHFFFAOYSA-M
MW1610.78 g/mol
LogP16.97
Rot. Bonds4

About CID 158499616

CID 158499616 (PubChem CID 158499616) has the molecular formula C73H81BF3Ir2N4O7S-4 and a molecular weight of 1610.78 g/mol.

Molecular Properties

Compound NameCID 158499616
PubChem CID158499616
Molecular FormulaC73H81BF3Ir2N4O7S-4
Molecular Weight1610.78 g/mol
Exact Mass1611.52
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c4c(oc23)CCCC4)c1.CC(C)(C)c1ccnc(-c2cccc3c4c(oc23)CCCC4)c1.CO.CO.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S(=O)([O-])C(F)(F)F.[B].[Ir].[Ir]
InChIInChI=1S/C21H23NO.C21H22NO.2C14H14N.CHF3O3S.2CH4O.B.2Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;2-1(3,4)8(5,6)7;2*1-2;;;/h6,8-9,11-13H,4-5,7,10H2,1-3H3;6,8,11-13H,4-5,7,10H2,1-3H3;2*4-6,8-9H,1-3H3;(H,5,6,7);2*2H,1H3;;;/q;3*-1;;;;;;/p-1
InChIKeyWVFHTHOLABTCEJ-UHFFFAOYSA-M
XLogP16.97
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.78
LogP ≤ 516.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158499616?
The IUPAC name of CID 158499616 (CID 158499616) is not available.
What is the SMILES notation for CID 158499616?
The canonical SMILES for CID 158499616 is CC(C)(C)c1ccnc(-c2[c-]ccc3c4c(oc23)CCCC4)c1.CC(C)(C)c1ccnc(-c2cccc3c4c(oc23)CCCC4)c1.CO.CO.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S(=O)([O-])C(F)(F)F.[B].[Ir].[Ir].
What is the InChIKey of CID 158499616?
The InChIKey is WVFHTHOLABTCEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23NO.C21H22NO.2C14H14N.CHF3O3S.2CH4O.B.2Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;2-1(3,4)8(5,6)7;2*1-2;;;/h6,8-9,11-13H,4-5,7,10H2,1-3H3;6,8,11-13H,4-5,7,10H2,1-3H3;2*4-6,8-9H,1-3H3;(H,5,6,7);2*2H,1H3;;;/q;3*-1;;;;;;/p-1.
What are the key properties of CID 158499616?
CID 158499616 has a molecular weight of 1610.78 g/mol, XLogP of 16.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158499616 is sourced from PubChem (CID 158499616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).