4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C57H38N2S — CID 170411737

IUPAC4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5c(-c5ccccc5)cc5ccccc45)cc3)Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C57H38N2S/c1-5-17-38(18-6-1)48-35-42-21-13-14-26-45(42)52-51(48)46-34-33-41(36-49(46)57(52,43-22-9-3-10-23-43)44-24-11-4-12-25-44)37-29-31-40(32-30-37)56-58-53(39-19-7-2-8-20-39)55-54(59-56)47-27-15-16-28-50(47)60-55/h1-36,56,59H
InChIKeyJFEIGDFBLMZEGK-UHFFFAOYSA-N
MW783.01 g/mol
LogP14.71
Rot. Bonds6

About 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170411737) has the molecular formula C57H38N2S and a molecular weight of 783.01 g/mol. Its IUPAC name is 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170411737
Molecular FormulaC57H38N2S
Molecular Weight783.01 g/mol
Exact Mass782.28
IUPAC Name4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5c(-c5ccccc5)cc5ccccc45)cc3)Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C57H38N2S/c1-5-17-38(18-6-1)48-35-42-21-13-14-26-45(42)52-51(48)46-34-33-41(36-49(46)57(52,43-22-9-3-10-23-43)44-24-11-4-12-25-44)37-29-31-40(32-30-37)56-58-53(39-19-7-2-8-20-39)55-54(59-56)47-27-15-16-28-50(47)60-55/h1-36,56,59H
InChIKeyJFEIGDFBLMZEGK-UHFFFAOYSA-N
XLogP14.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 165151992
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
10,10-diphenyl-2-(10-phenylanthracen-9-yl)indeno[1,2-b][1]benzothiole
CID 144856993
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 160912157
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621
2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152062

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 170411737) is 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2=NC(c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5c(-c5ccccc5)cc5ccccc45)cc3)Nc3c2sc2ccccc32)cc1.
What is the InChIKey of 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JFEIGDFBLMZEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2S/c1-5-17-38(18-6-1)48-35-42-21-13-14-26-45(42)52-51(48)46-34-33-41(36-49(46)57(52,43-22-9-3-10-23-43)44-24-11-4-12-25-44)37-29-31-40(32-30-37)56-58-53(39-19-7-2-8-20-39)55-54(59-56)47-27-15-16-28-50(47)60-55/h1-36,56,59H.
What are the key properties of 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 783.01 g/mol, XLogP of 14.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170411737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).