2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline

C45H35N3 — CID 90068471

IUPAC2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline
SMILESCC1(C)C2=C(c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc31)C(C)(C)c1cc(-c3ccc4ccccc4n3)ccc12
InChIInChI=1S/C45H35N3/c1-44(2)38-26-31(35-24-33(28-15-19-46-20-16-28)23-34(25-35)29-17-21-47-22-18-29)9-12-36(38)42-43(44)37-13-10-32(27-39(37)45(42,3)4)41-14-11-30-7-5-6-8-40(30)48-41/h5-27H,1-4H3
InChIKeyDBRBCLWTCDBFLT-UHFFFAOYSA-N
MW617.80 g/mol
LogP11.19
Rot. Bonds4

About 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline

2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline (PubChem CID 90068471) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline.

Molecular Properties

Compound Name2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline
PubChem CID90068471
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline
SMILESCC1(C)C2=C(c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc31)C(C)(C)c1cc(-c3ccc4ccccc4n3)ccc12
InChIInChI=1S/C45H35N3/c1-44(2)38-26-31(35-24-33(28-15-19-46-20-16-28)23-34(25-35)29-17-21-47-22-18-29)9-12-36(38)42-43(44)37-13-10-32(27-39(37)45(42,3)4)41-14-11-30-7-5-6-8-40(30)48-41/h5-27H,1-4H3
InChIKeyDBRBCLWTCDBFLT-UHFFFAOYSA-N
XLogP11.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline?
The IUPAC name of 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline (CID 90068471) is 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline.
What is the SMILES notation for 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline?
The canonical SMILES for 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline is CC1(C)C2=C(c3ccc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)cc31)C(C)(C)c1cc(-c3ccc4ccccc4n3)ccc12.
What is the InChIKey of 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline?
The InChIKey is DBRBCLWTCDBFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-44(2)38-26-31(35-24-33(28-15-19-46-20-16-28)23-34(25-35)29-17-21-47-22-18-29)9-12-36(38)42-43(44)37-13-10-32(27-39(37)45(42,3)4)41-14-11-30-7-5-6-8-40(30)48-41/h5-27H,1-4H3.
What are the key properties of 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline?
2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline has a molecular weight of 617.80 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dipyridin-4-ylphenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]quinoline is sourced from PubChem (CID 90068471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).