CID 170658729

C82H94IrN2O2-2 — CID 170658729

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C35H36N.C34H34N.C13H24O2.Ir/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27;1-33(2,3)19-22-11-9-13-25-26-14-15-35-32-29-16-21-10-7-8-12-24(21)30(20-34(4,5)6)28(29)18-23(31(26)32)17-27(22)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-20H2,1-7H3;7-15,17H,18-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i13D,14D;14D,15D;;
InChIKeyYYJNVIPNEXNZIN-LZEFPZLYSA-N
MW1335.91 g/mol
LogP22.36
Rot. Bonds11

About CID 170658729

CID 170658729 (PubChem CID 170658729) has the molecular formula C82H94IrN2O2-2 and a molecular weight of 1335.91 g/mol.

Molecular Properties

Compound NameCID 170658729
PubChem CID170658729
Molecular FormulaC82H94IrN2O2-2
Molecular Weight1335.91 g/mol
Exact Mass1335.72
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C35H36N.C34H34N.C13H24O2.Ir/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27;1-33(2,3)19-22-11-9-13-25-26-14-15-35-32-29-16-21-10-7-8-12-24(21)30(20-34(4,5)6)28(29)18-23(31(26)32)17-27(22)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-20H2,1-7H3;7-15,17H,18-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i13D,14D;14D,15D;;
InChIKeyYYJNVIPNEXNZIN-LZEFPZLYSA-N
XLogP22.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.91
LogP ≤ 522.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_3', 'substructure': 'N/A'}

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Related Compounds

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CID 170658869
CID 170658587
CID 170658587
CID 172545523
CID 172545523
CID 170658526
CID 170658526
23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 170658449
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
CID 176607128
CID 176607128
CID 177109262
CID 177109262
CID 166496800
CID 166496800
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562

Frequently Asked Questions

What is the IUPAC name of CID 170658729?
The IUPAC name of CID 170658729 (CID 170658729) is not available.
What is the SMILES notation for CID 170658729?
The canonical SMILES for CID 170658729 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2cc(C)ccc2c1CC(C)(C)C.[2H]c1nc2c3c(cc4c(CC(C)(C)C)cccc4c3c1[2H])Cc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 170658729?
The InChIKey is YYJNVIPNEXNZIN-LZEFPZLYSA-N. The full InChI is InChI=1S/C35H36N.C34H34N.C13H24O2.Ir/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27;1-33(2,3)19-22-11-9-13-25-26-14-15-35-32-29-16-21-10-7-8-12-24(21)30(20-34(4,5)6)28(29)18-23(31(26)32)17-27(22)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-20H2,1-7H3;7-15,17H,18-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;/i13D,14D;14D,15D;;.
What are the key properties of CID 170658729?
CID 170658729 has a molecular weight of 1335.91 g/mol, XLogP of 22.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658729 is sourced from PubChem (CID 170658729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).