2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine

C55H44N2S — CID 166901962

IUPAC2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)c6c(sc7ccccc67)N5)c4)c2)cccc1C31CCCCC1
InChIInChI=1S/C55H44N2S/c1-54(2)44-25-9-7-22-40(44)42-32-47-43(33-46(42)54)49-39(24-15-26-45(49)55(47)28-11-4-12-29-55)37-20-13-18-35(30-37)36-19-14-21-38(31-36)52-56-51(34-16-5-3-6-17-34)50-41-23-8-10-27-48(41)58-53(50)57-52/h3,5-10,13-27,30-33,52,57H,4,11-12,28-29H2,1-2H3
InChIKeyKPGXEFNHJUIMJT-UHFFFAOYSA-N
MW765.04 g/mol
LogP14.73
Rot. Bonds4

About 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine

2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166901962) has the molecular formula C55H44N2S and a molecular weight of 765.04 g/mol. Its IUPAC name is 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166901962
Molecular FormulaC55H44N2S
Molecular Weight765.04 g/mol
Exact Mass764.32
IUPAC Name2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)c6c(sc7ccccc67)N5)c4)c2)cccc1C31CCCCC1
InChIInChI=1S/C55H44N2S/c1-54(2)44-25-9-7-22-40(44)42-32-47-43(33-46(42)54)49-39(24-15-26-45(49)55(47)28-11-4-12-29-55)37-20-13-18-35(30-37)36-19-14-21-38(31-36)52-56-51(34-16-5-3-6-17-34)50-41-23-8-10-27-48(41)58-53(50)57-52/h3,5-10,13-27,30-33,52,57H,4,11-12,28-29H2,1-2H3
InChIKeyKPGXEFNHJUIMJT-UHFFFAOYSA-N
XLogP14.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 514.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 166902209
CID 166901896
CID 166901896
2-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120
CID 166901879
CID 166901879
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
6-(5a,9a-dihydrodibenzofuran-3-yl)-4-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-2-phenyl-1,4-dihydropyrimidine
CID 166901967
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
CID 166901869
CID 166901869
CID 166902220
CID 166902220
4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-1,2-dihydrodibenzothiophen-4-yl]-2,6-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 166901575
4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902505
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195417

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine (CID 166901962) is 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)c6c(sc7ccccc67)N5)c4)c2)cccc1C31CCCCC1.
What is the InChIKey of 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KPGXEFNHJUIMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2S/c1-54(2)44-25-9-7-22-40(44)42-32-47-43(33-46(42)54)49-39(24-15-26-45(49)55(47)28-11-4-12-29-55)37-20-13-18-35(30-37)36-19-14-21-38(31-36)52-56-51(34-16-5-3-6-17-34)50-41-23-8-10-27-48(41)58-53(50)57-52/h3,5-10,13-27,30-33,52,57H,4,11-12,28-29H2,1-2H3.
What are the key properties of 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 765.04 g/mol, XLogP of 14.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-4'-yl)phenyl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166901962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).