5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine

C34H25N3S2 — CID 118860855

IUPAC5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(C4=CNCN=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C34H25N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-15,17-20,35,37H,16,21H2
InChIKeyKKHWOYGTGRZWOX-UHFFFAOYSA-N
MW539.73 g/mol
LogP7.47
Rot. Bonds2

About 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine

5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine (PubChem CID 118860855) has the molecular formula C34H25N3S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine
PubChem CID118860855
Molecular FormulaC34H25N3S2
Molecular Weight539.73 g/mol
Exact Mass539.15
IUPAC Name5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(C4=CNCN=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C34H25N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-15,17-20,35,37H,16,21H2
InChIKeyKKHWOYGTGRZWOX-UHFFFAOYSA-N
XLogP7.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860615
5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine
CID 118860722
4-[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]-1,2-dihydropyridine
CID 118860725
(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine
CID 118860817
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]-1,2-dihydropyrazine
CID 118860820
6-(6-Phenyl-9,9'-spirobi[thioxanthene]-3-yl)-1,2-dihydropyridine
CID 118860823
6-[11-Cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine
CID 118860841
2-Phenyl-6-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl)-1,2-dihydropyridine
CID 118860865
4-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine
CID 118860872
5-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrazine
CID 118860887
6-[24-(3-Phenylphenyl)-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]-1,2-dihydropyridine
CID 118860931
6-[3-(3-Phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860985

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine?
The IUPAC name of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine (CID 118860855) is 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine.
What is the SMILES notation for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine?
The canonical SMILES for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine is C1=CCNC(c2ccc3c(c2)Sc2cc(C4=CNCN=C4)ccc2C32c3ccccc3Sc3ccccc32)=C1.
What is the InChIKey of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine?
The InChIKey is KKHWOYGTGRZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-15,17-20,35,37H,16,21H2.
What are the key properties of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine?
5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine has a molecular weight of 539.73 g/mol, XLogP of 7.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine is sourced from PubChem (CID 118860855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).