2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C58H37N3S — CID 146367774

IUPAC2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3nc(-c5ccccc5)c5sc6ccccc6c5n3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1
InChIInChI=1S/C58H37N3S/c1-6-20-38(21-7-1)41-34-51(39-22-8-2-9-23-39)59-52(35-41)47-36-46-44-30-16-18-32-49(44)58(42-26-12-4-13-27-42,43-28-14-5-15-29-43)50(46)37-48(47)57-60-54(40-24-10-3-11-25-40)56-55(61-57)45-31-17-19-33-53(45)62-56/h1-37H
InChIKeyBWNQRVCPKNXBGN-UHFFFAOYSA-N
MW808.02 g/mol
LogP14.94
Rot. Bonds7

About 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146367774) has the molecular formula C58H37N3S and a molecular weight of 808.02 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146367774
Molecular FormulaC58H37N3S
Molecular Weight808.02 g/mol
Exact Mass807.27
IUPAC Name2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3nc(-c5ccccc5)c5sc6ccccc6c5n3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1
InChIInChI=1S/C58H37N3S/c1-6-20-38(21-7-1)41-34-51(39-22-8-2-9-23-39)59-52(35-41)47-36-46-44-30-16-18-32-49(44)58(42-26-12-4-13-27-42,43-28-14-5-15-29-43)50(46)37-48(47)57-60-54(40-24-10-3-11-25-40)56-55(61-57)45-31-17-19-33-53(45)62-56/h1-37H
InChIKeyBWNQRVCPKNXBGN-UHFFFAOYSA-N
XLogP14.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.02
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367769
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367813
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyridine
CID 137413902
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 137413842
bis(2-(9,9-diphenyl-2-pyridin-4-ylfluoren-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine);2-(9,9-diphenyl-3-pyridin-4-ylfluoren-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(3,9,9-triphenylfluoren-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 159354429
2-(2-dibenzothiophen-2-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyridine;2-[2-(9,9-dimethylfluoren-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenylpyridine;2-[2-(9,9-dimethylfluoren-3-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenylpyridine
CID 159436810
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163614992
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 146367918
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 146367774) is 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(cc3-c3nc(-c5ccccc5)c5sc6ccccc6c5n3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BWNQRVCPKNXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3S/c1-6-20-38(21-7-1)41-34-51(39-22-8-2-9-23-39)59-52(35-41)47-36-46-44-30-16-18-32-49(44)58(42-26-12-4-13-27-42,43-28-14-5-15-29-43)50(46)37-48(47)57-60-54(40-24-10-3-11-25-40)56-55(61-57)45-31-17-19-33-53(45)62-56/h1-37H.
What are the key properties of 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 808.02 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146367774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).