CID 163645464

C147H122Ir4N12O4-8 — CID 163645464

IUPAC—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C24H21N2O.3C21H15N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c1-14-11-17-6-5-16-7-8-18(22-20(16)21(17)23(26-14)27-22)19-12-15(9-10-25-19)13-24(2,3)4;3*1-11-8-17(22-10-12(11)2)16-7-6-14-4-5-15-9-13(3)23-21-19(15)18(14)20(16)24-21;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h5-7,9-12H,13H2,1-4H3;3*4-6,8-10H,1-3H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i1D3,13D2;3*1D3,2D3,3D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyNTNYAKJKUKVMGS-FYRBMYDWSA-N
MW2932.80 g/mol
LogP37.39
Rot. Bonds24

About CID 163645464

CID 163645464 (PubChem CID 163645464) has the molecular formula C147H122Ir4N12O4-8 and a molecular weight of 2932.80 g/mol.

Molecular Properties

Compound NameCID 163645464
PubChem CID163645464
Molecular FormulaC147H122Ir4N12O4-8
Molecular Weight2932.80 g/mol
Exact Mass2934.10
IUPAC Name—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C24H21N2O.3C21H15N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c1-14-11-17-6-5-16-7-8-18(22-20(16)21(17)23(26-14)27-22)19-12-15(9-10-25-19)13-24(2,3)4;3*1-11-8-17(22-10-12(11)2)16-7-6-14-4-5-15-9-13(3)23-21-19(15)18(14)20(16)24-21;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h5-7,9-12H,13H2,1-4H3;3*4-6,8-10H,1-3H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i1D3,13D2;3*1D3,2D3,3D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyNTNYAKJKUKVMGS-FYRBMYDWSA-N
XLogP37.39
TPSA207.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002932.80
LogP ≤ 537.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 163645464?
The IUPAC name of CID 163645464 (CID 163645464) is not available.
What is the SMILES notation for CID 163645464?
The canonical SMILES for CID 163645464 is Cc1ccnc(-c2[c-]cccc2)c1.[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(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[2H]C([2H])([2H])c1cc2ccc3c[c-]c(-c4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)c4oc(n1)c2c34.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 163645464?
The InChIKey is NTNYAKJKUKVMGS-FYRBMYDWSA-N. The full InChI is InChI=1S/C24H21N2O.3C21H15N2O.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c1-14-11-17-6-5-16-7-8-18(22-20(16)21(17)23(26-14)27-22)19-12-15(9-10-25-19)13-24(2,3)4;3*1-11-8-17(22-10-12(11)2)16-7-6-14-4-5-15-9-13(3)23-21-19(15)18(14)20(16)24-21;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h5-7,9-12H,13H2,1-4H3;3*4-6,8-10H,1-3H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i1D3,13D2;3*1D3,2D3,3D3;1D3,11D2;;1D3,2D3;;;;;.
What are the key properties of CID 163645464?
CID 163645464 has a molecular weight of 2932.80 g/mol, XLogP of 37.39, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163645464 is sourced from PubChem (CID 163645464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).