8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline

C56H39N3S — CID 146547554

IUPAC8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline
SMILESC1=Nc2c(cccc2-c2ccc3c(c2)C2(c4cc(-c5cccc(C6C=C(c7ccccc7)NC(c7ccccc7)=N6)c5)ccc4S3)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C56H39N3S/c1-3-14-36(15-4-1)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-20-11-19-39(32-42)40-27-29-52-48(33-40)56(46-25-9-7-22-44(46)45-23-8-10-26-47(45)56)49-34-41(28-30-53(49)60-52)43-24-12-18-37-21-13-31-57-54(37)43/h1-12,14-20,22-35,51H,13,21H2,(H,58,59)
InChIKeyYEELAJQDUQAEJX-UHFFFAOYSA-N
MW786.02 g/mol
LogP13.63
Rot. Bonds5

About 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline

8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline (PubChem CID 146547554) has the molecular formula C56H39N3S and a molecular weight of 786.02 g/mol. Its IUPAC name is 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline.

Molecular Properties

Compound Name8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline
PubChem CID146547554
Molecular FormulaC56H39N3S
Molecular Weight786.02 g/mol
Exact Mass785.29
IUPAC Name8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline
SMILESC1=Nc2c(cccc2-c2ccc3c(c2)C2(c4cc(-c5cccc(C6C=C(c7ccccc7)NC(c7ccccc7)=N6)c5)ccc4S3)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C56H39N3S/c1-3-14-36(15-4-1)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-20-11-19-39(32-42)40-27-29-52-48(33-40)56(46-25-9-7-22-44(46)45-23-8-10-26-47(45)56)49-34-41(28-30-53(49)60-52)43-24-12-18-37-21-13-31-57-54(37)43/h1-12,14-20,22-35,51H,13,21H2,(H,58,59)
InChIKeyYEELAJQDUQAEJX-UHFFFAOYSA-N
XLogP13.63
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.02
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793099
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
6-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
10-phenyl-2'-[2-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263552
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
4,6-diphenyl-2-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidine
CID 123394008
10-phenyl-2'-[3-[4-phenyl-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263663
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,4-dihydropyrimidine
CID 130378906
4-phenyl-6-(2-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 148834800
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041

Frequently Asked Questions

What is the IUPAC name of 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline?
The IUPAC name of 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline (CID 146547554) is 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline.
What is the SMILES notation for 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline?
The canonical SMILES for 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline is C1=Nc2c(cccc2-c2ccc3c(c2)C2(c4cc(-c5cccc(C6C=C(c7ccccc7)NC(c7ccccc7)=N6)c5)ccc4S3)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline?
The InChIKey is YEELAJQDUQAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3S/c1-3-14-36(15-4-1)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-20-11-19-39(32-42)40-27-29-52-48(33-40)56(46-25-9-7-22-44(46)45-23-8-10-26-47(45)56)49-34-41(28-30-53(49)60-52)43-24-12-18-37-21-13-31-57-54(37)43/h1-12,14-20,22-35,51H,13,21H2,(H,58,59).
What are the key properties of 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline?
8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline has a molecular weight of 786.02 g/mol, XLogP of 13.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline is sourced from PubChem (CID 146547554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).