2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine

C49H28N2OS — CID 167126604

IUPAC2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cccc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)c2-c2c1ccc1ccccc21
InChIInChI=1S/C49H28N2OS/c1-2-14-31-28-32(25-24-29(31)12-1)48-50-45-34-16-5-10-23-42(34)53-47(45)46(51-48)35-17-11-20-38-44(35)43-33-15-4-3-13-30(33)26-27-39(43)49(38)36-18-6-8-21-40(36)52-41-22-9-7-19-37(41)49/h1-28H
InChIKeyFUWIVMBLMGSKRC-UHFFFAOYSA-N
MW692.84 g/mol
LogP12.95
Rot. Bonds2

About 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126604) has the molecular formula C49H28N2OS and a molecular weight of 692.84 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126604
Molecular FormulaC49H28N2OS
Molecular Weight692.84 g/mol
Exact Mass692.19
IUPAC Name2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cccc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)c2-c2c1ccc1ccccc21
InChIInChI=1S/C49H28N2OS/c1-2-14-31-28-32(25-24-29(31)12-1)48-50-45-34-16-5-10-23-42(34)53-47(45)46(51-48)35-17-11-20-38-44(35)43-33-15-4-3-13-30(33)26-27-39(43)49(38)36-18-6-8-21-40(36)52-41-22-9-7-19-37(41)49/h1-28H
InChIKeyFUWIVMBLMGSKRC-UHFFFAOYSA-N
XLogP12.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 512.95
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]-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-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126494

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126604) is 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1ccccc1C21c2cccc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)c2-c2c1ccc1ccccc21.
What is the InChIKey of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FUWIVMBLMGSKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS/c1-2-14-31-28-32(25-24-29(31)12-1)48-50-45-34-16-5-10-23-42(34)53-47(45)46(51-48)35-17-11-20-38-44(35)43-33-15-4-3-13-30(33)26-27-39(43)49(38)36-18-6-8-21-40(36)52-41-22-9-7-19-37(41)49/h1-28H.
What are the key properties of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 692.84 g/mol, XLogP of 12.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).