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

C55H48N2O — CID 166902677

IUPAC4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2c(-c3ccc(C4=CC(c5ccc6c7c(oc6c5)C=CCC7)=NC(c5ccccc5)N4)cc3)cccc21
InChIInChI=1S/C55H48N2O/c1-54(2)45-20-13-18-38(52(45)43-32-47-42(31-46(43)54)39-16-7-9-19-44(39)55(47)28-11-4-12-29-55)34-22-24-35(25-23-34)48-33-49(57-53(56-48)36-14-5-3-6-15-36)37-26-27-41-40-17-8-10-21-50(40)58-51(41)30-37/h3,5-7,9-10,13-16,18-27,30-33,42,47,53,56H,4,8,11-12,17,28-29H2,1-2H3
InChIKeyDZTBBTQWQJKGPZ-UHFFFAOYSA-N
MW753.00 g/mol
LogP13.42
Rot. Bonds4

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

4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine (PubChem CID 166902677) has the molecular formula C55H48N2O and a molecular weight of 753.00 g/mol. Its IUPAC name is 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine
PubChem CID166902677
Molecular FormulaC55H48N2O
Molecular Weight753.00 g/mol
Exact Mass752.38
IUPAC Name4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2c(-c3ccc(C4=CC(c5ccc6c7c(oc6c5)C=CCC7)=NC(c5ccccc5)N4)cc3)cccc21
InChIInChI=1S/C55H48N2O/c1-54(2)45-20-13-18-38(52(45)43-32-47-42(31-46(43)54)39-16-7-9-19-44(39)55(47)28-11-4-12-29-55)34-22-24-35(25-23-34)48-33-49(57-53(56-48)36-14-5-3-6-15-36)37-26-27-41-40-17-8-10-21-50(40)58-51(41)30-37/h3,5-7,9-10,13-16,18-27,30-33,42,47,53,56H,4,8,11-12,17,28-29H2,1-2H3
InChIKeyDZTBBTQWQJKGPZ-UHFFFAOYSA-N
XLogP13.42
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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
4-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-12,1'-cyclohexane]-1-yl)phenyl]-2-phenyl-6-(4-phenylcyclohexen-1-yl)-1,2-dihydropyrimidine
CID 166901855
CID 166902294
CID 166902294
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
CID 154947456
6-[4-[4-(12,12-dimethylspiro[4a,12a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 166902373
CID 170722364
CID 170722364
6-cyclohexa-1,3-dien-1-yl-2-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-12,1'-cyclohexane]-1-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166902275
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
4-[8-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-4-yl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
CID 166902119
4-[3-[3-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166902701
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533

Frequently Asked Questions

What is the IUPAC name of 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine?
The IUPAC name of 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine (CID 166902677) is 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine?
The canonical SMILES for 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine is CC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2c(-c3ccc(C4=CC(c5ccc6c7c(oc6c5)C=CCC7)=NC(c5ccccc5)N4)cc3)cccc21.
What is the InChIKey of 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine?
The InChIKey is DZTBBTQWQJKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N2O/c1-54(2)45-20-13-18-38(52(45)43-32-47-42(31-46(43)54)39-16-7-9-19-44(39)55(47)28-11-4-12-29-55)34-22-24-35(25-23-34)48-33-49(57-53(56-48)36-14-5-3-6-15-36)37-26-27-41-40-17-8-10-21-50(40)58-51(41)30-37/h3,5-7,9-10,13-16,18-27,30-33,42,47,53,56H,4,8,11-12,17,28-29H2,1-2H3.
What are the key properties of 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine?
4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine has a molecular weight of 753.00 g/mol, XLogP of 13.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 166902677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).