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

C53H31N3OS — CID 170928875

IUPAC2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C53H31N3OS/c1-2-14-34(15-3-1)56-44-22-10-5-17-37(44)39-30-33(27-29-45(39)56)52-54-49(51-50(55-52)38-18-6-13-25-48(38)58-51)32-26-28-36-35-16-4-7-19-40(35)53(43(36)31-32)41-20-8-11-23-46(41)57-47-24-12-9-21-42(47)53/h1-31H
InChIKeyAWENPZRVWGOSMO-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.74
Rot. Bonds3

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

2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928875) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928875
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)c5sc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C53H31N3OS/c1-2-14-34(15-3-1)56-44-22-10-5-17-37(44)39-30-33(27-29-45(39)56)52-54-49(51-50(55-52)38-18-6-13-25-48(38)58-51)32-26-28-36-35-16-4-7-19-40(35)53(43(36)31-32)41-20-8-11-23-46(41)57-47-24-12-9-21-42(47)53/h1-31H
InChIKeyAWENPZRVWGOSMO-UHFFFAOYSA-N
XLogP13.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
9-phenyl-3-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 177298584
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
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
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
4-(3-carbazol-9-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158317746
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170928875) is 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)c5sc6ccccc6c5n4)ccc32)cc1.
What is the InChIKey of 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AWENPZRVWGOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-14-34(15-3-1)56-44-22-10-5-17-37(44)39-30-33(27-29-45(39)56)52-54-49(51-50(55-52)38-18-6-13-25-48(38)58-51)32-26-28-36-35-16-4-7-19-40(35)53(43(36)31-32)41-20-8-11-23-46(41)57-47-24-12-9-21-42(47)53/h1-31H.
What are the key properties of 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 757.92 g/mol, XLogP of 13.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).