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

C49H28N2OS — CID 170928785

IUPAC2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1cc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)ccc1C21c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C49H28N2OS/c1-2-13-31-27-33(22-21-29(31)11-1)48-50-45(47-46(51-48)36-16-6-10-20-43(36)53-47)32-24-25-39-42(28-32)52-41-19-9-8-18-38(41)49(39)37-17-7-5-15-35(37)44-34-14-4-3-12-30(34)23-26-40(44)49/h1-28H
InChIKeyZMPHGWSTGRQDCT-UHFFFAOYSA-N
MW692.84 g/mol
LogP12.95
Rot. Bonds2

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

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928785) 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]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928785
Molecular FormulaC49H28N2OS
Molecular Weight692.84 g/mol
Exact Mass692.19
IUPAC Name2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1cc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)ccc1C21c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C49H28N2OS/c1-2-13-31-27-33(22-21-29(31)11-1)48-50-45(47-46(51-48)36-16-6-10-20-43(36)53-47)32-24-25-39-42(28-32)52-41-19-9-8-18-38(41)49(39)37-17-7-5-15-35(37)44-34-14-4-3-12-30(34)23-26-40(44)49/h1-28H
InChIKeyZMPHGWSTGRQDCT-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]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757
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
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126622

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170928785) is 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-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]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1cc(-c3nc(-c4ccc5ccccc5c4)nc4c3sc3ccccc34)ccc1C21c2ccccc2-c2c1ccc1ccccc21.
What is the InChIKey of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZMPHGWSTGRQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS/c1-2-13-31-27-33(22-21-29(31)11-1)48-50-45(47-46(51-48)36-16-6-10-20-43(36)53-47)32-24-25-39-42(28-32)52-41-19-9-8-18-38(41)49(39)37-17-7-5-15-35(37)44-34-14-4-3-12-30(34)23-26-40(44)49/h1-28H.
What are the key properties of 2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-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]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).