4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C55H44N2OS — CID 166902503

IUPAC4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cc(-c3ccc4c(c3)C3C=CC=C(c5nc(-c6ccccc6)nc6c5sc5ccccc56)C3O4)ccc21
InChIInChI=1S/C55H44N2OS/c1-54(2)43-24-22-33(28-39(43)41-31-46-40(30-45(41)54)35-16-7-9-20-44(35)55(46)26-11-4-12-27-55)34-23-25-47-42(29-34)36-18-13-19-38(51(36)58-47)50-52-49(37-17-8-10-21-48(37)59-52)56-53(57-50)32-14-5-3-6-15-32/h3,5-10,13-25,28-31,36,40,46,51H,4,11-12,26-27H2,1-2H3
InChIKeyLAYWOJLSWGBERO-UHFFFAOYSA-N
MW781.04 g/mol
LogP13.91
Rot. Bonds3

About 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166902503) has the molecular formula C55H44N2OS and a molecular weight of 781.04 g/mol. Its IUPAC name is 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166902503
Molecular FormulaC55H44N2OS
Molecular Weight781.04 g/mol
Exact Mass780.32
IUPAC Name4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cc(-c3ccc4c(c3)C3C=CC=C(c5nc(-c6ccccc6)nc6c5sc5ccccc56)C3O4)ccc21
InChIInChI=1S/C55H44N2OS/c1-54(2)43-24-22-33(28-39(43)41-31-46-40(30-45(41)54)35-16-7-9-20-44(35)55(46)26-11-4-12-27-55)34-23-25-47-42(29-34)36-18-13-19-38(51(36)58-47)50-52-49(37-17-8-10-21-48(37)59-52)56-53(57-50)32-14-5-3-6-15-32/h3,5-10,13-25,28-31,36,40,46,51H,4,11-12,26-27H2,1-2H3
InChIKeyLAYWOJLSWGBERO-UHFFFAOYSA-N
XLogP13.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166902480
CID 166902331
CID 166902331
4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902445
2-cyclohexa-1,5-dien-1-yl-4-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166902952
2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092355
2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 161272975
4-(9,9-dimethylfluoren-2-yl)-2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 139499610
CID 166901879
CID 166901879
CID 166901896
CID 166901896
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine
CID 166902849
N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine
CID 163529040

Frequently Asked Questions

What is the IUPAC name of 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 166902503) is 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cc(-c3ccc4c(c3)C3C=CC=C(c5nc(-c6ccccc6)nc6c5sc5ccccc56)C3O4)ccc21.
What is the InChIKey of 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LAYWOJLSWGBERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2OS/c1-54(2)43-24-22-33(28-39(43)41-31-46-40(30-45(41)54)35-16-7-9-20-44(35)55(46)26-11-4-12-27-55)34-23-25-47-42(29-34)36-18-13-19-38(51(36)58-47)50-52-49(37-17-8-10-21-48(37)59-52)56-53(57-50)32-14-5-3-6-15-32/h3,5-10,13-25,28-31,36,40,46,51H,4,11-12,26-27H2,1-2H3.
What are the key properties of 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 781.04 g/mol, XLogP of 13.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166902503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).