CID 153490153

C54H56IrN2O2S-2 — CID 153490153

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C22H30N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;/h6-10,12-14,16H,15H2,1-5H3;8-10,12,15H,13-14H2,1-7H3;/q2*-1;/i1D3,2D3,15D2;1D3,13D2,14D2;
InChIKeyNFSVOBSUBPVCCD-UZLCZUQTSA-N
MW1004.43 g/mol
LogP15.80
Rot. Bonds8

About CID 153490153

CID 153490153 (PubChem CID 153490153) has the molecular formula C54H56IrN2O2S-2 and a molecular weight of 1004.43 g/mol.

Molecular Properties

Compound NameCID 153490153
PubChem CID153490153
Molecular FormulaC54H56IrN2O2S-2
Molecular Weight1004.43 g/mol
Exact Mass1004.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C22H30N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;/h6-10,12-14,16H,15H2,1-5H3;8-10,12,15H,13-14H2,1-7H3;/q2*-1;/i1D3,2D3,15D2;1D3,13D2,14D2;
InChIKeyNFSVOBSUBPVCCD-UZLCZUQTSA-N
XLogP15.80
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.43
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153490153?
The IUPAC name of CID 153490153 (CID 153490153) is not available.
What is the SMILES notation for CID 153490153?
The canonical SMILES for CID 153490153 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 153490153?
The InChIKey is NFSVOBSUBPVCCD-UZLCZUQTSA-N. The full InChI is InChI=1S/C32H26NO2S.C22H30N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;/h6-10,12-14,16H,15H2,1-5H3;8-10,12,15H,13-14H2,1-7H3;/q2*-1;/i1D3,2D3,15D2;1D3,13D2,14D2;.
What are the key properties of CID 153490153?
CID 153490153 has a molecular weight of 1004.43 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153490153 is sourced from PubChem (CID 153490153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).