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

C55H48N2S — CID 166901575

IUPAC4-[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
SMILESCC1(C)c2ccc(-c3ccc4sc5c(c4c3)CCC=C5C3C=C(c4ccccc4)NC(c4ccccc4)N3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H48N2S/c1-54(2)45-25-23-36(29-41(45)43-32-48-42(31-47(43)54)38-19-10-11-22-46(38)55(48)27-12-5-13-28-55)37-24-26-51-44(30-37)39-20-14-21-40(52(39)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,15-19,21-26,29-33,50,53,56-57H,5,12-14,20,27-28H2,1-2H3
InChIKeyUWOOLWKMIVZCND-UHFFFAOYSA-N
MW769.07 g/mol
LogP13.74
Rot. Bonds4

About 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

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 (PubChem CID 166901575) has the molecular formula C55H48N2S and a molecular weight of 769.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166901575
Molecular FormulaC55H48N2S
Molecular Weight769.07 g/mol
Exact Mass768.35
IUPAC Name4-[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
SMILESCC1(C)c2ccc(-c3ccc4sc5c(c4c3)CCC=C5C3C=C(c4ccccc4)NC(c4ccccc4)N3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H48N2S/c1-54(2)45-25-23-36(29-41(45)43-32-48-42(31-47(43)54)38-19-10-11-22-46(38)55(48)27-12-5-13-28-55)37-24-26-51-44(30-37)39-20-14-21-40(52(39)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,15-19,21-26,29-33,50,53,56-57H,5,12-14,20,27-28H2,1-2H3
InChIKeyUWOOLWKMIVZCND-UHFFFAOYSA-N
XLogP13.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.07
LogP ≤ 513.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
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
2-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120
4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902505
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
CID 166902220
CID 166902220
2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59195936
2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole
CID 154947405
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195417
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59196407
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
4,6-diphenyl-2-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 146352227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(-c3ccc4sc5c(c4c3)CCC=C5C3C=C(c4ccccc4)NC(c4ccccc4)N3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.
What is the InChIKey of 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?
The InChIKey is UWOOLWKMIVZCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N2S/c1-54(2)45-25-23-36(29-41(45)43-32-48-42(31-47(43)54)38-19-10-11-22-46(38)55(48)27-12-5-13-28-55)37-24-26-51-44(30-37)39-20-14-21-40(52(39)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,15-19,21-26,29-33,50,53,56-57H,5,12-14,20,27-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 769.07 g/mol, XLogP of 13.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166901575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).