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

C48H27N3OS — CID 167126494

IUPAC2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1c(ccc3ccccc13)C21c2ccccc2-c2c(-c3nc(-c4nccc5ccccc45)nc4c3sc3ccccc34)cccc21
InChIInChI=1S/C48H27N3OS/c1-3-14-30-29(13-1)26-27-49-44(30)47-50-42-33-17-6-10-23-40(33)53-46(42)43(51-47)34-18-11-21-37-41(34)32-16-5-7-19-35(32)48(37)36-20-8-9-22-39(36)52-45-31-15-4-2-12-28(31)24-25-38(45)48/h1-27H
InChIKeyXZZODRKIBYRCNB-UHFFFAOYSA-N
MW693.83 g/mol
LogP12.35
Rot. Bonds2

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

2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126494) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126494
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1c(ccc3ccccc13)C21c2ccccc2-c2c(-c3nc(-c4nccc5ccccc45)nc4c3sc3ccccc34)cccc21
InChIInChI=1S/C48H27N3OS/c1-3-14-30-29(13-1)26-27-49-44(30)47-50-42-33-17-6-10-23-40(33)53-46(42)43(51-47)34-18-11-21-37-41(34)32-16-5-7-19-35(32)48(37)36-20-8-9-22-39(36)52-45-31-15-4-2-12-28(31)24-25-38(45)48/h1-27H
InChIKeyXZZODRKIBYRCNB-UHFFFAOYSA-N
XLogP12.35
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
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-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126564

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126494) is 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1c(ccc3ccccc13)C21c2ccccc2-c2c(-c3nc(-c4nccc5ccccc45)nc4c3sc3ccccc34)cccc21.
What is the InChIKey of 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XZZODRKIBYRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-3-14-30-29(13-1)26-27-49-44(30)47-50-42-33-17-6-10-23-40(33)53-46(42)43(51-47)34-18-11-21-37-41(34)32-16-5-7-19-35(32)48(37)36-20-8-9-22-39(36)52-45-31-15-4-2-12-28(31)24-25-38(45)48/h1-27H.
What are the key properties of 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 12.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).