iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium

C26H32IrN2 — CID 58983508

IUPACiridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]cc3c(c2)CCCC3)c2cc3c(cc21)C(C)(C)CCC3(C)C.[Ir]
InChIInChI=1S/C26H32N2.Ir/c1-25(2)12-13-26(3,4)22-16-24-23(15-21(22)25)27(5)17-28(24)20-11-10-18-8-6-7-9-19(18)14-20;/h10,14-17H,6-9,12-13H2,1-5H3;
InChIKeyKBGFYDUTXLTRTL-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.28
Rot. Bonds1

About iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium

iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium (PubChem CID 58983508) has the molecular formula C26H32IrN2 and a molecular weight of 564.77 g/mol. Its IUPAC name is iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium.

Molecular Properties

Compound Nameiridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium
PubChem CID58983508
Molecular FormulaC26H32IrN2
Molecular Weight564.77 g/mol
Exact Mass565.22
IUPAC Nameiridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]cc3c(c2)CCCC3)c2cc3c(cc21)C(C)(C)CCC3(C)C.[Ir]
InChIInChI=1S/C26H32N2.Ir/c1-25(2)12-13-26(3,4)22-16-24-23(15-21(22)25)27(5)17-28(24)20-11-10-18-8-6-7-9-19(18)14-20;/h10,14-17H,6-9,12-13H2,1-5H3;
InChIKeyKBGFYDUTXLTRTL-UHFFFAOYSA-N
XLogP6.28
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium?
The IUPAC name of iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium (CID 58983508) is iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium.
What is the SMILES notation for iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium?
The canonical SMILES for iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium is Cn1[cH+]n(-c2[c-]cc3c(c2)CCCC3)c2cc3c(cc21)C(C)(C)CCC3(C)C.[Ir].
What is the InChIKey of iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium?
The InChIKey is KBGFYDUTXLTRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2.Ir/c1-25(2)12-13-26(3,4)22-16-24-23(15-21(22)25)27(5)17-28(24)20-11-10-18-8-6-7-9-19(18)14-20;/h10,14-17H,6-9,12-13H2,1-5H3;.
What are the key properties of iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium?
iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium has a molecular weight of 564.77 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium is sourced from PubChem (CID 58983508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).