CID 156667274

C52H48IrN4-2 — CID 156667274

IUPAC—
SMILESCC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc4c(n13)C(C)(CC(C)(C)c1ccccc1-4)C2(C)C.[Ir]
InChIInChI=1S/C31H29N2.C21H19N2.Ir/c1-18-15-16-23-26-24(18)19-11-7-8-12-20(19)28-32-25-21-13-9-10-14-22(21)29(2,3)17-31(6,30(23,4)5)27(25)33(26)28;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;/h7-11,13-16H,17H2,1-6H3;5-8,10-12H,1-4H3;/q2*-1;/i1D3;;
InChIKeyOVDFYUQSWJSUPL-GXXYEPOPSA-N
MW924.22 g/mol
LogP12.65
Rot. Bonds1

About CID 156667274

CID 156667274 (PubChem CID 156667274) has the molecular formula C52H48IrN4-2 and a molecular weight of 924.22 g/mol.

Molecular Properties

Compound NameCID 156667274
PubChem CID156667274
Molecular FormulaC52H48IrN4-2
Molecular Weight924.22 g/mol
Exact Mass924.37
IUPAC Name—
SMILESCC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc4c(n13)C(C)(CC(C)(C)c1ccccc1-4)C2(C)C.[Ir]
InChIInChI=1S/C31H29N2.C21H19N2.Ir/c1-18-15-16-23-26-24(18)19-11-7-8-12-20(19)28-32-25-21-13-9-10-14-22(21)29(2,3)17-31(6,30(23,4)5)27(25)33(26)28;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;/h7-11,13-16H,17H2,1-6H3;5-8,10-12H,1-4H3;/q2*-1;/i1D3;;
InChIKeyOVDFYUQSWJSUPL-GXXYEPOPSA-N
XLogP12.65
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.22
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156667342
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CID 169309426
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CID 176650160
12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
CID 140855399
CID 155643332
CID 155643332
1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene
CID 156667377
10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 140855336
CID 58944095
CID 58944095
6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 161376676
10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 159384942
8,8,9,11,11-pentamethyl-1-aza-19-azoniaoctacyclo[16.9.1.02,7.03,25.09,28.012,17.019,27.021,26]octacosa-2,4,6,12,14,16,18(28),19(27),21(26),22,24-undecaene
CID 158641918
38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
CID 156627385

Frequently Asked Questions

What is the IUPAC name of CID 156667274?
The IUPAC name of CID 156667274 (CID 156667274) is not available.
What is the SMILES notation for CID 156667274?
The canonical SMILES for CID 156667274 is CC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1nc4c(n13)C(C)(CC(C)(C)c1ccccc1-4)C2(C)C.[Ir].
What is the InChIKey of CID 156667274?
The InChIKey is OVDFYUQSWJSUPL-GXXYEPOPSA-N. The full InChI is InChI=1S/C31H29N2.C21H19N2.Ir/c1-18-15-16-23-26-24(18)19-11-7-8-12-20(19)28-32-25-21-13-9-10-14-22(21)29(2,3)17-31(6,30(23,4)5)27(25)33(26)28;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;/h7-11,13-16H,17H2,1-6H3;5-8,10-12H,1-4H3;/q2*-1;/i1D3;;.
What are the key properties of CID 156667274?
CID 156667274 has a molecular weight of 924.22 g/mol, XLogP of 12.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156667274 is sourced from PubChem (CID 156667274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).