2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine

C40H30N2S — CID 163825940

IUPAC2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine
SMILESC1=CC(C2=NC(c3ccccc3)C=C2)NC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3C3C=CC=CC32)=C1
InChIInChI=1S/C40H30N2S/c1-2-11-26(12-3-1)35-23-24-37(42-35)36-19-10-18-34(41-36)27-21-22-33-39(25-27)43-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,28,30,35-36,41H
InChIKeyNZMWDSOPEAFCEO-UHFFFAOYSA-N
MW570.76 g/mol
LogP8.95
Rot. Bonds3

About 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine

2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine (PubChem CID 163825940) has the molecular formula C40H30N2S and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine.

Molecular Properties

Compound Name2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine
PubChem CID163825940
Molecular FormulaC40H30N2S
Molecular Weight570.76 g/mol
Exact Mass570.21
IUPAC Name2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine
SMILESC1=CC(C2=NC(c3ccccc3)C=C2)NC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3C3C=CC=CC32)=C1
InChIInChI=1S/C40H30N2S/c1-2-11-26(12-3-1)35-23-24-37(42-35)36-19-10-18-34(41-36)27-21-22-33-39(25-27)43-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,28,30,35-36,41H
InChIKeyNZMWDSOPEAFCEO-UHFFFAOYSA-N
XLogP8.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine?
The IUPAC name of 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine (CID 163825940) is 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine.
What is the SMILES notation for 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine?
The canonical SMILES for 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine is C1=CC(C2=NC(c3ccccc3)C=C2)NC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3C3C=CC=CC32)=C1.
What is the InChIKey of 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine?
The InChIKey is NZMWDSOPEAFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2S/c1-2-11-26(12-3-1)35-23-24-37(42-35)36-19-10-18-34(41-36)27-21-22-33-39(25-27)43-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,28,30,35-36,41H.
What are the key properties of 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine?
2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine has a molecular weight of 570.76 g/mol, XLogP of 8.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine is sourced from PubChem (CID 163825940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).