3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine

C62H44IrN2OS-2 — CID 153432909

IUPAC3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC1(C)c2cnc(-c3[c-]ccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)cc2C2=CC=CCC21.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1ccccn1
InChIInChI=1S/C39H30NO.C23H14NS.Ir/c1-38(2)31-20-10-9-18-28(31)30-24-35(40-25-34(30)38)29-19-13-22-33-37(29)41-36-23-12-11-21-32(36)39(33,26-14-5-3-6-15-26)27-16-7-4-8-17-27;1-2-7-16(8-3-1)17-12-13-22-20(15-17)18-9-6-10-19(23(18)25-22)21-11-4-5-14-24-21;/h3-18,21-25,31H,20H2,1-2H3;1-9,11-15H;/q2*-1;
InChIKeyNEKOSBHBOJJLID-UHFFFAOYSA-N
MW1057.33 g/mol
LogP15.87
Rot. Bonds5

About 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine

3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 153432909) has the molecular formula C62H44IrN2OS-2 and a molecular weight of 1057.33 g/mol. Its IUPAC name is 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

Compound Name3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
PubChem CID153432909
Molecular FormulaC62H44IrN2OS-2
Molecular Weight1057.33 g/mol
Exact Mass1057.28
IUPAC Name3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
SMILESCC1(C)c2cnc(-c3[c-]ccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)cc2C2=CC=CCC21.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1ccccn1
InChIInChI=1S/C39H30NO.C23H14NS.Ir/c1-38(2)31-20-10-9-18-28(31)30-24-35(40-25-34(30)38)29-19-13-22-33-37(29)41-36-23-12-11-21-32(36)39(33,26-14-5-3-6-15-26)27-16-7-4-8-17-27;1-2-7-16(8-3-1)17-12-13-22-20(15-17)18-9-6-10-19(23(18)25-22)21-11-4-5-14-24-21;/h3-18,21-25,31H,20H2,1-2H3;1-9,11-15H;/q2*-1;
InChIKeyNEKOSBHBOJJLID-UHFFFAOYSA-N
XLogP15.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.33
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine with MolForge

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Related Compounds

[7-[4-(3-Isoquinolin-3-ylphenoxy)naphthalen-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane
CID 168129787
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
CID 58915728
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
CID 58915734
2-[2-[8-[(Z)-4-[3-methyl-5-(2-pyridin-2-ylphenyl)-1-benzothiophen-2-yl]but-3-en-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 68173043
2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
CID 88569173
8-[8-([1]Benzothiolo[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]oxy-[1]benzothiolo[3,2-b]pyridine
CID 90250479
4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91315784
9-[(3Z,5E)-7-methylidene-9-(2-pyridin-2-ylphenyl)-2H-1-benzoxonin-5-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 117860435

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The IUPAC name of 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 153432909) is 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.
What is the SMILES notation for 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The canonical SMILES for 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is CC1(C)c2cnc(-c3[c-]ccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)cc2C2=CC=CCC21.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1ccccn1.
What is the InChIKey of 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
The InChIKey is NEKOSBHBOJJLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30NO.C23H14NS.Ir/c1-38(2)31-20-10-9-18-28(31)30-24-35(40-25-34(30)38)29-19-13-22-33-37(29)41-36-23-12-11-21-32(36)39(33,26-14-5-3-6-15-26)27-16-7-4-8-17-27;1-2-7-16(8-3-1)17-12-13-22-20(15-17)18-9-6-10-19(23(18)25-22)21-11-4-5-14-24-21;/h3-18,21-25,31H,20H2,1-2H3;1-9,11-15H;/q2*-1;.
What are the key properties of 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?
3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 1057.33 g/mol, XLogP of 15.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-diphenyl-3H-xanthen-3-id-4-yl)-9,9-dimethyl-8,8a-dihydroindeno[2,1-c]pyridine;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 153432909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).