4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine

C35H26N2S2 — CID 118860872

IUPAC4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(C4=CCNC=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C35H26N2S2/c1-3-10-31-26(7-1)35(27-8-2-4-11-32(27)38-31)28-14-12-24(23-16-19-36-20-17-23)21-33(28)39-34-22-25(13-15-29(34)35)30-9-5-6-18-37-30/h1-17,19,21-22,36-37H,18,20H2
InChIKeyJKEPGHSYPNWWRB-UHFFFAOYSA-N
MW538.74 g/mol
LogP8.00
Rot. Bonds2

About 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine

4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine (PubChem CID 118860872) has the molecular formula C35H26N2S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine
PubChem CID118860872
Molecular FormulaC35H26N2S2
Molecular Weight538.74 g/mol
Exact Mass538.15
IUPAC Name4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(C4=CCNC=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C35H26N2S2/c1-3-10-31-26(7-1)35(27-8-2-4-11-32(27)38-31)28-14-12-24(23-16-19-36-20-17-23)21-33(28)39-34-22-25(13-15-29(34)35)30-9-5-6-18-37-30/h1-17,19,21-22,36-37H,18,20H2
InChIKeyJKEPGHSYPNWWRB-UHFFFAOYSA-N
XLogP8.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyridine
CID 118860622
4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
CID 118860869
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
CID 118861080
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-1,2-dihydropyridine
CID 118860933
2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118860842
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]pyridine
CID 118861117
2-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]pyrazine
CID 118861162
3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine
CID 118860871
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
4-spiro[6,12-dihydrobenzo[c][2]benzothiocine-11,9'-fluorene]-2'-yl-1,2-dihydropyridine
CID 145291477
3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
CID 118698488
5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
CID 118698479

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine?
The IUPAC name of 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine (CID 118860872) is 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine.
What is the SMILES notation for 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine?
The canonical SMILES for 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine is C1=CCNC(c2ccc3c(c2)Sc2cc(C4=CCNC=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1.
What is the InChIKey of 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine?
The InChIKey is JKEPGHSYPNWWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2S2/c1-3-10-31-26(7-1)35(27-8-2-4-11-32(27)38-31)28-14-12-24(23-16-19-36-20-17-23)21-33(28)39-34-22-25(13-15-29(34)35)30-9-5-6-18-37-30/h1-17,19,21-22,36-37H,18,20H2.
What are the key properties of 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine?
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine has a molecular weight of 538.74 g/mol, XLogP of 8.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine is sourced from PubChem (CID 118860872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).