6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine

C44H37NS2 — CID 118860615

IUPAC6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
SMILESCC1C=CC2=C(SC3(C)CC=CC=C3C23c2ccccc2Sc2cc(C4=CC=CCN4)ccc23)C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H37NS2/c1-29-21-23-36-42(41(29)33-16-12-15-31(27-33)30-13-4-3-5-14-30)47-43(2)25-10-8-20-40(43)44(36)34-17-6-7-19-38(34)46-39-28-32(22-24-35(39)44)37-18-9-11-26-45-37/h3-24,27-29,41,45H,25-26H2,1-2H3
InChIKeyFZLXXQJWYRBIIK-UHFFFAOYSA-N
MW643.92 g/mol
LogP11.24
Rot. Bonds3

About 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine

6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine (PubChem CID 118860615) has the molecular formula C44H37NS2 and a molecular weight of 643.92 g/mol. Its IUPAC name is 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
PubChem CID118860615
Molecular FormulaC44H37NS2
Molecular Weight643.92 g/mol
Exact Mass643.24
IUPAC Name6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
SMILESCC1C=CC2=C(SC3(C)CC=CC=C3C23c2ccccc2Sc2cc(C4=CC=CCN4)ccc23)C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H37NS2/c1-29-21-23-36-42(41(29)33-16-12-15-31(27-33)30-13-4-3-5-14-30)47-43(2)25-10-8-20-40(43)44(36)34-17-6-7-19-38(34)46-39-28-32(22-24-35(39)44)37-18-9-11-26-45-37/h3-24,27-29,41,45H,25-26H2,1-2H3
InChIKeyFZLXXQJWYRBIIK-UHFFFAOYSA-N
XLogP11.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.92
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine?
The IUPAC name of 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine (CID 118860615) is 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine.
What is the SMILES notation for 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine?
The canonical SMILES for 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine is CC1C=CC2=C(SC3(C)CC=CC=C3C23c2ccccc2Sc2cc(C4=CC=CCN4)ccc23)C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine?
The InChIKey is FZLXXQJWYRBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37NS2/c1-29-21-23-36-42(41(29)33-16-12-15-31(27-33)30-13-4-3-5-14-30)47-43(2)25-10-8-20-40(43)44(36)34-17-6-7-19-38(34)46-39-28-32(22-24-35(39)44)37-18-9-11-26-45-37/h3-24,27-29,41,45H,25-26H2,1-2H3.
What are the key properties of 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine?
6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine has a molecular weight of 643.92 g/mol, XLogP of 11.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine is sourced from PubChem (CID 118860615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).