iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol

C40H35IrN3O-2 — CID 58203020

IUPACiridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
SMILESCC1(Cc2ccc(-c3[c-]cccc3)nc2)CCCc2cccc(n2)-c2nc(-c3[c-]cccc3)ccc2C1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H29N3.C6H6O.Ir/c1-34(22-25-17-19-30(35-24-25)26-10-4-2-5-11-26)21-9-15-29-14-8-16-32(36-29)33-28(23-34)18-20-31(37-33)27-12-6-3-7-13-27;7-6-4-2-1-3-5-6;/h2-8,10,12,14,16-20,24H,9,15,21-23H2,1H3;1-5,7H;/q-2;;
InChIKeyQBMYJLARVBJXHX-UHFFFAOYSA-N
MW765.96 g/mol
LogP8.99
Rot. Bonds4

About iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol

iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol (PubChem CID 58203020) has the molecular formula C40H35IrN3O-2 and a molecular weight of 765.96 g/mol. Its IUPAC name is iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol.

Molecular Properties

Compound Nameiridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
PubChem CID58203020
Molecular FormulaC40H35IrN3O-2
Molecular Weight765.96 g/mol
Exact Mass766.24
IUPAC Nameiridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
SMILESCC1(Cc2ccc(-c3[c-]cccc3)nc2)CCCc2cccc(n2)-c2nc(-c3[c-]cccc3)ccc2C1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H29N3.C6H6O.Ir/c1-34(22-25-17-19-30(35-24-25)26-10-4-2-5-11-26)21-9-15-29-14-8-16-32(36-29)33-28(23-34)18-20-31(37-33)27-12-6-3-7-13-27;7-6-4-2-1-3-5-6;/h2-8,10,12,14,16-20,24H,9,15,21-23H2,1H3;1-5,7H;/q-2;;
InChIKeyQBMYJLARVBJXHX-UHFFFAOYSA-N
XLogP8.99
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol with MolForge

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Related Compounds

Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
ZINC;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one
CID 139133618
Copper;2,6-dipyridin-2-ylpyridine;2-[(2-oxidophenyl)iminomethyl]phenolate
CID 168342362
Oxidanium;acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;iron(3+);diperchlorate
CID 168350455
2-Phenylphenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57539638
Platinum;2-[[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]methyl]phenol
CID 57806493
Platinum;2-[2-[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]propan-2-yl]phenol
CID 57806550
5,6-Dihydro-1,10-phenanthroline;iridium;phenol;2-(3-phenylbenzene-2-id-1-yl)pyridine
CID 58616243
2-Fluorophenol;1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;platinum
CID 58636204
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;ZINC
CID 58856885
Platinum;2-[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]phenol
CID 58870983

Frequently Asked Questions

What is the IUPAC name of iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol?
The IUPAC name of iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol (CID 58203020) is iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol.
What is the SMILES notation for iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol?
The canonical SMILES for iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol is CC1(Cc2ccc(-c3[c-]cccc3)nc2)CCCc2cccc(n2)-c2nc(-c3[c-]cccc3)ccc2C1.Oc1ccccc1.[Ir].
What is the InChIKey of iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol?
The InChIKey is QBMYJLARVBJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3.C6H6O.Ir/c1-34(22-25-17-19-30(35-24-25)26-10-4-2-5-11-26)21-9-15-29-14-8-16-32(36-29)33-28(23-34)18-20-31(37-33)27-12-6-3-7-13-27;7-6-4-2-1-3-5-6;/h2-8,10,12,14,16-20,24H,9,15,21-23H2,1H3;1-5,7H;/q-2;;.
What are the key properties of iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol?
iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol has a molecular weight of 765.96 g/mol, XLogP of 8.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol is sourced from PubChem (CID 58203020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).