CID 170658587

C80H90IrN2O4-2 — CID 170658587

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)O3.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H24O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyAVJIVUSPBUWFLQ-QPQRVQKTSA-N
MW1335.83 g/mol
LogP22.76
Rot. Bonds11

About CID 170658587

CID 170658587 (PubChem CID 170658587) has the molecular formula C80H90IrN2O4-2 and a molecular weight of 1335.83 g/mol.

Molecular Properties

Compound NameCID 170658587
PubChem CID170658587
Molecular FormulaC80H90IrN2O4-2
Molecular Weight1335.83 g/mol
Exact Mass1335.65
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)O3.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C13H24O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyAVJIVUSPBUWFLQ-QPQRVQKTSA-N
XLogP22.76
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.83
LogP ≤ 522.76
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_3', 'substructure': 'N/A'}

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Related Compounds

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CID 170658986
CID 170658986
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CID 164748845
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
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CID 166496784
CID 166496784
CID 170658853
CID 170658853
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
CID 170658869
CID 170658869

Frequently Asked Questions

What is the IUPAC name of CID 170658587?
The IUPAC name of CID 170658587 (CID 170658587) is not available.
What is the SMILES notation for CID 170658587?
The canonical SMILES for CID 170658587 is CC(C)(C)Cc1ccc2c(c1)cc1c3c(nccc32)-c2[c-]c3ccccc3c(CC(C)(C)C)c2O1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1cc(CC(C)(C)C)ccc12)O3.[Ir].
What is the InChIKey of CID 170658587?
The InChIKey is AVJIVUSPBUWFLQ-QPQRVQKTSA-N. The full InChI is InChI=1S/C34H34NO.C33H32NO.C13H24O2.Ir/c1-20-8-10-25-22(14-20)16-27-31-30-26(12-13-35-31)24-11-9-21(18-33(2,3)4)15-23(24)17-29(30)36-32(27)28(25)19-34(5,6)7;1-32(2,3)18-20-11-12-24-22(15-20)17-28-29-25(24)13-14-34-30(29)26-16-21-9-7-8-10-23(21)27(31(26)35-28)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.
What are the key properties of CID 170658587?
CID 170658587 has a molecular weight of 1335.83 g/mol, XLogP of 22.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658587 is sourced from PubChem (CID 170658587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).