6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine

C42H29NS2 — CID 118860985

IUPAC6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4)ccc32)=C1
InChIInChI=1S/C42H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)44-38-18-6-4-15-33(38)42(35)34-16-5-7-19-39(34)45-41-27-32(21-23-36(41)42)37-17-8-9-24-43-37/h1-23,25-27,43H,24H2
InChIKeyFZFABCUWAKGVMZ-UHFFFAOYSA-N
MW611.84 g/mol
LogP10.83
Rot. Bonds3

About 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine

6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine (PubChem CID 118860985) has the molecular formula C42H29NS2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine
PubChem CID118860985
Molecular FormulaC42H29NS2
Molecular Weight611.84 g/mol
Exact Mass611.17
IUPAC Name6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4)ccc32)=C1
InChIInChI=1S/C42H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)44-38-18-6-4-15-33(38)42(35)34-16-5-7-19-39(34)45-41-27-32(21-23-36(41)42)37-17-8-9-24-43-37/h1-23,25-27,43H,24H2
InChIKeyFZFABCUWAKGVMZ-UHFFFAOYSA-N
XLogP10.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis(9-(4-fluorophenyl)-9-thioxanthenyl)ethylenediamine
CID 177821697
4-Fluoro-2-thianthren-1-yl-6-triphenylen-2-yl-1,2,3,6-tetrahydropyridine
CID 144214514
N,N'-bis(9-phenyl-9-thioxanthenyl)ethylenediamine
CID 132279257
trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,4-diamine
CID 137321438
N,N'-bis(9-cyclohexyl-9-thioxanthenyl)ethylenediamine
CID 138753584
trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,2-diamine
CID 146036748
N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: toluene (1:1)
CID 168354594
N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline
CID 118860494
6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860615
N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
CID 118860671
2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline
CID 118860703
N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
CID 118860713

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine?
The IUPAC name of 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine (CID 118860985) is 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine.
What is the SMILES notation for 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine?
The canonical SMILES for 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine is C1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4)ccc32)=C1.
What is the InChIKey of 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine?
The InChIKey is FZFABCUWAKGVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-40(26-31)44-38-18-6-4-15-33(38)42(35)34-16-5-7-19-39(34)45-41-27-32(21-23-36(41)42)37-17-8-9-24-43-37/h1-23,25-27,43H,24H2.
What are the key properties of 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine?
6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine has a molecular weight of 611.84 g/mol, XLogP of 10.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine is sourced from PubChem (CID 118860985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).