4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine

C59H40N2S — CID 146671052

IUPAC4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc3c2-c2cc(-c4cccc(-c5ccccc5)c4)ccc2C2CC32)=NC1c1ccc(-c2cccc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C59H40N2S/c1-3-12-36(13-4-1)41-17-9-18-42(32-41)43-29-30-46-51-34-52(51)47-21-11-23-50(56(47)53(46)33-43)59-60-54(39-15-5-2-6-16-39)35-55(61-59)40-26-24-38(25-27-40)45-20-10-22-48-49-31-28-37-14-7-8-19-44(37)58(49)62-57(45)48/h1-33,35,51-52,55H,34H2,(H,60,61)
InChIKeyBRKNVYJJGAOEGA-UHFFFAOYSA-N
MW809.05 g/mol
LogP15.59
Rot. Bonds6

About 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine

4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine (PubChem CID 146671052) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine
PubChem CID146671052
Molecular FormulaC59H40N2S
Molecular Weight809.05 g/mol
Exact Mass808.29
IUPAC Name4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc3c2-c2cc(-c4cccc(-c5ccccc5)c4)ccc2C2CC32)=NC1c1ccc(-c2cccc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C59H40N2S/c1-3-12-36(13-4-1)41-17-9-18-42(32-41)43-29-30-46-51-34-52(51)47-21-11-23-50(56(47)53(46)33-43)59-60-54(39-15-5-2-6-16-39)35-55(61-59)40-26-24-38(25-27-40)45-20-10-22-48-49-31-28-37-14-7-8-19-44(37)58(49)62-57(45)48/h1-33,35,51-52,55H,34H2,(H,60,61)
InChIKeyBRKNVYJJGAOEGA-UHFFFAOYSA-N
XLogP15.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 515.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine with MolForge

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Related Compounds

4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658
6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine
CID 170131820
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
4,6-diphenyl-2-(3-spiro[benzo[g]fluorene-7,9'-xanthene]-9-ylphenyl)-1,4-dihydropyrimidine
CID 134304744
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867
2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide
CID 142294261
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
7-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424780
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine?
The IUPAC name of 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine (CID 146671052) is 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine is C1=C(c2ccccc2)NC(c2cccc3c2-c2cc(-c4cccc(-c5ccccc5)c4)ccc2C2CC32)=NC1c1ccc(-c2cccc3c2sc2c4ccccc4ccc32)cc1.
What is the InChIKey of 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine?
The InChIKey is BRKNVYJJGAOEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-3-12-36(13-4-1)41-17-9-18-42(32-41)43-29-30-46-51-34-52(51)47-21-11-23-50(56(47)53(46)33-43)59-60-54(39-15-5-2-6-16-39)35-55(61-59)40-26-24-38(25-27-40)45-20-10-22-48-49-31-28-37-14-7-8-19-44(37)58(49)62-57(45)48/h1-33,35,51-52,55H,34H2,(H,60,61).
What are the key properties of 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine?
4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine has a molecular weight of 809.05 g/mol, XLogP of 15.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 146671052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).