2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline

C41H34N2 — CID 145358334

IUPAC2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline
SMILESCc1cccc(C2Nc3ccccc3NC2c2ccc3c(c2)Cc2ccccc2C32C3=C(C=CCC3)c3ccccc32)c1
InChIInChI=1S/C41H34N2/c1-26-11-10-13-28(23-26)39-40(43-38-20-9-8-19-37(38)42-39)29-21-22-34-30(25-29)24-27-12-2-5-16-33(27)41(34)35-17-6-3-14-31(35)32-15-4-7-18-36(32)41/h2-6,8-17,19-23,25,39-40,42-43H,7,18,24H2,1H3
InChIKeyIURGLBAXOHDWDJ-UHFFFAOYSA-N
MW554.74 g/mol
LogP9.67
Rot. Bonds2

About 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline

2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline (PubChem CID 145358334) has the molecular formula C41H34N2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline
PubChem CID145358334
Molecular FormulaC41H34N2
Molecular Weight554.74 g/mol
Exact Mass554.27
IUPAC Name2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline
SMILESCc1cccc(C2Nc3ccccc3NC2c2ccc3c(c2)Cc2ccccc2C32C3=C(C=CCC3)c3ccccc32)c1
InChIInChI=1S/C41H34N2/c1-26-11-10-13-28(23-26)39-40(43-38-20-9-8-19-37(38)42-39)29-21-22-34-30(25-29)24-27-12-2-5-16-33(27)41(34)35-17-6-3-14-31(35)32-15-4-7-18-36(32)41/h2-6,8-17,19-23,25,39-40,42-43H,7,18,24H2,1H3
InChIKeyIURGLBAXOHDWDJ-UHFFFAOYSA-N
XLogP9.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline (CID 145358334) is 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline is Cc1cccc(C2Nc3ccccc3NC2c2ccc3c(c2)Cc2ccccc2C32C3=C(C=CCC3)c3ccccc32)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is IURGLBAXOHDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2/c1-26-11-10-13-28(23-26)39-40(43-38-20-9-8-19-37(38)42-39)29-21-22-34-30(25-29)24-27-12-2-5-16-33(27)41(34)35-17-6-3-14-31(35)32-15-4-7-18-36(32)41/h2-6,8-17,19-23,25,39-40,42-43H,7,18,24H2,1H3.
What are the key properties of 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline?
2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 554.74 g/mol, XLogP of 9.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-spiro[1,2-dihydrofluorene-9,10'-9H-anthracene]-2'-yl-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 145358334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).