4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C46H30N2OS — CID 167126551

IUPAC4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC[C@@]12C=CC=CC1C1(c3ccccc3O2)c2ccccc2-c2c(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)cccc21
InChIInChI=1S/C46H30N2OS/c1-45-26-11-10-23-39(45)46(35-19-7-8-21-37(35)49-45)34-18-6-4-15-31(34)40-33(17-12-20-36(40)46)42-43-41(32-16-5-9-22-38(32)50-43)47-44(48-42)30-25-24-28-13-2-3-14-29(28)27-30/h2-27,39H,1H3/t39?,45-,46?/m1/s1
InChIKeyHFOSWEPQYUQDKO-IMTNEFJSSA-N
MW658.83 g/mol
LogP11.54
Rot. Bonds2

About 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126551) has the molecular formula C46H30N2OS and a molecular weight of 658.83 g/mol. Its IUPAC name is 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126551
Molecular FormulaC46H30N2OS
Molecular Weight658.83 g/mol
Exact Mass658.21
IUPAC Name4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC[C@@]12C=CC=CC1C1(c3ccccc3O2)c2ccccc2-c2c(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)cccc21
InChIInChI=1S/C46H30N2OS/c1-45-26-11-10-23-39(45)46(35-19-7-8-21-37(35)49-45)34-18-6-4-15-31(34)40-33(17-12-20-36(40)46)42-43-41(32-16-5-9-22-38(32)50-43)47-44(48-42)30-25-24-28-13-2-3-14-29(28)27-30/h2-27,39H,1H3/t39?,45-,46?/m1/s1
InChIKeyHFOSWEPQYUQDKO-IMTNEFJSSA-N
XLogP11.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126722
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092355
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126494
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772

Frequently Asked Questions

What is the IUPAC name of 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126551) is 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is C[C@@]12C=CC=CC1C1(c3ccccc3O2)c2ccccc2-c2c(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)cccc21.
What is the InChIKey of 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HFOSWEPQYUQDKO-IMTNEFJSSA-N. The full InChI is InChI=1S/C46H30N2OS/c1-45-26-11-10-23-39(45)46(35-19-7-8-21-37(35)49-45)34-18-6-4-15-31(34)40-33(17-12-20-36(40)46)42-43-41(32-16-5-9-22-38(32)50-43)47-44(48-42)30-25-24-28-13-2-3-14-29(28)27-30/h2-27,39H,1H3/t39?,45-,46?/m1/s1.
What are the key properties of 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 658.83 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).