2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole

C49H34N2S2 — CID 163659877

IUPAC2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole
SMILESCC1C=CC2=C(C1)C1(c3ccccc3S2)c2ccc(-c3ccccn3)cc2Sc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
InChIInChI=1S/C49H34N2S2/c1-31-18-24-46-40(27-31)49(38-14-6-8-17-45(38)52-46)39-23-20-34(42-15-9-10-26-50-42)30-48(39)53-47-25-21-32(28-41(47)49)33-19-22-37-36-13-5-7-16-43(36)51(44(37)29-33)35-11-3-2-4-12-35/h2-26,28-31H,27H2,1H3
InChIKeyITMDFGPXWMSMKB-UHFFFAOYSA-N
MW714.96 g/mol
LogP13.27
Rot. Bonds3

About 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole

2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole (PubChem CID 163659877) has the molecular formula C49H34N2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole
PubChem CID163659877
Molecular FormulaC49H34N2S2
Molecular Weight714.96 g/mol
Exact Mass714.22
IUPAC Name2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole
SMILESCC1C=CC2=C(C1)C1(c3ccccc3S2)c2ccc(-c3ccccn3)cc2Sc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21
InChIInChI=1S/C49H34N2S2/c1-31-18-24-46-40(27-31)49(38-14-6-8-17-45(38)52-46)39-23-20-34(42-15-9-10-26-50-42)30-48(39)53-47-25-21-32(28-41(47)49)33-19-22-37-36-13-5-7-16-43(36)51(44(37)29-33)35-11-3-2-4-12-35/h2-26,28-31H,27H2,1H3
InChIKeyITMDFGPXWMSMKB-UHFFFAOYSA-N
XLogP13.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole?
The IUPAC name of 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole (CID 163659877) is 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole.
What is the SMILES notation for 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole?
The canonical SMILES for 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole is CC1C=CC2=C(C1)C1(c3ccccc3S2)c2ccc(-c3ccccn3)cc2Sc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.
What is the InChIKey of 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole?
The InChIKey is ITMDFGPXWMSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S2/c1-31-18-24-46-40(27-31)49(38-14-6-8-17-45(38)52-46)39-23-20-34(42-15-9-10-26-50-42)30-48(39)53-47-25-21-32(28-41(47)49)33-19-22-37-36-13-5-7-16-43(36)51(44(37)29-33)35-11-3-2-4-12-35/h2-26,28-31H,27H2,1H3.
What are the key properties of 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole?
2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole has a molecular weight of 714.96 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6'-pyridin-2-ylspiro[1,2-dihydrothioxanthene-9,9'-thioxanthene]-2'-yl)-9-phenylcarbazole is sourced from PubChem (CID 163659877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).