2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C45H28N2S — CID 155465469

IUPAC2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cc5c(cc4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H28N2S/c1-4-14-29(15-5-1)41-43-42(36-21-11-13-23-40(36)48-43)47-44(46-41)31-25-24-30-27-37-35-20-10-12-22-38(35)45(33-16-6-2-7-17-33,34-18-8-3-9-19-34)39(37)28-32(30)26-31/h1-28H
InChIKeyRUARHZBZIPCVJT-UHFFFAOYSA-N
MW628.80 g/mol
LogP11.69
Rot. Bonds4

About 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155465469) has the molecular formula C45H28N2S and a molecular weight of 628.80 g/mol. Its IUPAC name is 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155465469
Molecular FormulaC45H28N2S
Molecular Weight628.80 g/mol
Exact Mass628.20
IUPAC Name2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cc5c(cc4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C45H28N2S/c1-4-14-29(15-5-1)41-43-42(36-21-11-13-23-40(36)48-43)47-44(46-41)31-25-24-30-27-37-35-20-10-12-22-38(35)45(33-16-6-2-7-17-33,34-18-8-3-9-19-34)39(37)28-32(30)26-31/h1-28H
InChIKeyRUARHZBZIPCVJT-UHFFFAOYSA-N
XLogP11.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146367774
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
4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367769
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline
CID 155465505
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
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-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 155465716
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 155465469) is 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4cc5c(cc4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RUARHZBZIPCVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S/c1-4-14-29(15-5-1)41-43-42(36-21-11-13-23-40(36)48-43)47-44(46-41)31-25-24-30-27-37-35-20-10-12-22-38(35)45(33-16-6-2-7-17-33,34-18-8-3-9-19-34)39(37)28-32(30)26-31/h1-28H.
What are the key properties of 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 628.80 g/mol, XLogP of 11.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).