2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C57H34N2OS — CID 170928850

IUPAC2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2ccccc2-c2nc(-c3cccc4ccccc34)nc3c2sc2ccccc23)c1
InChIInChI=1S/C57H34N2OS/c1-2-19-39-35(15-1)16-14-24-44(39)56-58-53(55-54(59-56)45-23-6-12-30-52(45)61-55)43-22-4-3-20-40(43)38-18-13-17-36(33-38)37-31-32-42-41-21-5-7-25-46(41)57(49(42)34-37)47-26-8-10-28-50(47)60-51-29-11-9-27-48(51)57/h1-34H
InChIKeyNVYWVWXWUSNCJO-UHFFFAOYSA-N
MW794.98 g/mol
LogP15.13
Rot. Bonds4

About 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928850) has the molecular formula C57H34N2OS and a molecular weight of 794.98 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928850
Molecular FormulaC57H34N2OS
Molecular Weight794.98 g/mol
Exact Mass794.24
IUPAC Name2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2ccccc2-c2nc(-c3cccc4ccccc34)nc3c2sc2ccccc23)c1
InChIInChI=1S/C57H34N2OS/c1-2-19-39-35(15-1)16-14-24-44(39)56-58-53(55-54(59-56)45-23-6-12-30-52(45)61-55)43-22-4-3-20-40(43)38-18-13-17-36(33-38)37-31-32-42-41-21-5-7-25-46(41)57(49(42)34-37)47-26-8-10-28-50(47)60-51-29-11-9-27-48(51)57/h1-34H
InChIKeyNVYWVWXWUSNCJO-UHFFFAOYSA-N
XLogP15.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
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-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170928850) is 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2ccccc2-c2nc(-c3cccc4ccccc34)nc3c2sc2ccccc23)c1.
What is the InChIKey of 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NVYWVWXWUSNCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2OS/c1-2-19-39-35(15-1)16-14-24-44(39)56-58-53(55-54(59-56)45-23-6-12-30-52(45)61-55)43-22-4-3-20-40(43)38-18-13-17-36(33-38)37-31-32-42-41-21-5-7-25-46(41)57(49(42)34-37)47-26-8-10-28-50(47)60-51-29-11-9-27-48(51)57/h1-34H.
What are the key properties of 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 794.98 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).