2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C38H45IrN4O2- — CID 156629490

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc2nc3ccccc3nc12.[Ir]
InChIInChI=1S/C25H21N4.C13H24O2.Ir/c1-15-22-24(28-21-12-8-7-11-20(21)27-22)29-23(26-15)17-13-16-9-5-6-10-18(16)19(14-17)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3;;
InChIKeyPZODCYUNECEXRA-BUJHVGHTSA-N
MW785.04 g/mol
LogP9.67
Rot. Bonds9

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629490) has the molecular formula C38H45IrN4O2- and a molecular weight of 785.04 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629490
Molecular FormulaC38H45IrN4O2-
Molecular Weight785.04 g/mol
Exact Mass785.34
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc2nc3ccccc3nc12.[Ir]
InChIInChI=1S/C25H21N4.C13H24O2.Ir/c1-15-22-24(28-21-12-8-7-11-20(21)27-22)29-23(26-15)17-13-16-9-5-6-10-18(16)19(14-17)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3;;
InChIKeyPZODCYUNECEXRA-BUJHVGHTSA-N
XLogP9.67
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629490) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc2nc3ccccc3nc12.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is PZODCYUNECEXRA-BUJHVGHTSA-N. The full InChI is InChI=1S/C25H21N4.C13H24O2.Ir/c1-15-22-24(28-21-12-8-7-11-20(21)27-22)29-23(26-15)17-13-16-9-5-6-10-18(16)19(14-17)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3;;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 785.04 g/mol, XLogP of 9.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trideuteriomethyl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).