CID 157345472

C99H103F3Ir2N4O7S-4 — CID 157345472

IUPAC—
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[2H]Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[Ir]
InChIInChI=1S/C30H25NO.C26H16NO.2C18H22N.C4H10.CHF3O3S.2CH4O.2Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;2*1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h4-17H,18H2,1-3H3;2-7,9-15H,1H3;2*6-8,10,12H,11H2,1-5H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/p-1/i18D2;1D;2*1D3,11D2;4D;;;;;
InChIKeyOFZQYQJCRGYUBJ-QDIUDWSISA-M
MW1948.51 g/mol
LogP26.04
Rot. Bonds10

About CID 157345472

CID 157345472 (PubChem CID 157345472) has the molecular formula C99H103F3Ir2N4O7S-4 and a molecular weight of 1948.51 g/mol.

Molecular Properties

Compound NameCID 157345472
PubChem CID157345472
Molecular FormulaC99H103F3Ir2N4O7S-4
Molecular Weight1948.51 g/mol
Exact Mass1948.77
IUPAC Name—
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[2H]Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[Ir]
InChIInChI=1S/C30H25NO.C26H16NO.2C18H22N.C4H10.CHF3O3S.2CH4O.2Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;2*1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h4-17H,18H2,1-3H3;2-7,9-15H,1H3;2*6-8,10,12H,11H2,1-5H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/p-1/i18D2;1D;2*1D3,11D2;4D;;;;;
InChIKeyOFZQYQJCRGYUBJ-QDIUDWSISA-M
XLogP26.04
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.51
LogP ≤ 526.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 157345472 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157345472?
The IUPAC name of CID 157345472 (CID 157345472) is not available.
What is the SMILES notation for CID 157345472?
The canonical SMILES for CID 157345472 is CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[2H]Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[Ir].
What is the InChIKey of CID 157345472?
The InChIKey is OFZQYQJCRGYUBJ-QDIUDWSISA-M. The full InChI is InChI=1S/C30H25NO.C26H16NO.2C18H22N.C4H10.CHF3O3S.2CH4O.2Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;2*1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h4-17H,18H2,1-3H3;2-7,9-15H,1H3;2*6-8,10,12H,11H2,1-5H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/p-1/i18D2;1D;2*1D3,11D2;4D;;;;;.
What are the key properties of CID 157345472?
CID 157345472 has a molecular weight of 1948.51 g/mol, XLogP of 26.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157345472 is sourced from PubChem (CID 157345472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).