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

C54H47N3 — CID 166902701

IUPAC4-[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
SMILESCC1(C)c2ccccc2C2C=C3C(=CC21)c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c4)c2)cccc1C31CCCCC1
InChIInChI=1S/C54H47N3/c1-53(2)45-27-11-10-25-42(45)43-33-48-44(34-47(43)53)49-41(26-16-28-46(49)54(48)29-12-5-13-30-54)39-23-14-21-37(31-39)38-22-15-24-40(32-38)52-56-50(35-17-6-3-7-18-35)55-51(57-52)36-19-8-4-9-20-36/h3-4,6-11,14-28,31-34,43,47,52H,5,12-13,29-30H2,1-2H3,(H,55,56,57)
InChIKeyYCPSZFZBAYBSMO-UHFFFAOYSA-N
MW737.99 g/mol
LogP12.75
Rot. Bonds5

About 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

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 (PubChem CID 166902701) has the molecular formula C54H47N3 and a molecular weight of 737.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166902701
Molecular FormulaC54H47N3
Molecular Weight737.99 g/mol
Exact Mass737.38
IUPAC Name4-[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
SMILESCC1(C)c2ccccc2C2C=C3C(=CC21)c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c4)c2)cccc1C31CCCCC1
InChIInChI=1S/C54H47N3/c1-53(2)45-27-11-10-25-42(45)43-33-48-44(34-47(43)53)49-41(26-16-28-46(49)54(48)29-12-5-13-30-54)39-23-14-21-37(31-39)38-22-15-24-40(32-38)52-56-50(35-17-6-3-7-18-35)55-51(57-52)36-19-8-4-9-20-36/h3-4,6-11,14-28,31-34,43,47,52H,5,12-13,29-30H2,1-2H3,(H,55,56,57)
InChIKeyYCPSZFZBAYBSMO-UHFFFAOYSA-N
XLogP12.75
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.99
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

CID 166902631
CID 166902631
2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine
CID 166901765
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
2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 166902608
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
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
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-[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 166902331
CID 166902331
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
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2C2C=C3C(=CC21)c1c(-c2cccc(-c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c4)c2)cccc1C31CCCCC1.
What is the InChIKey of 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?
The InChIKey is YCPSZFZBAYBSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N3/c1-53(2)45-27-11-10-25-42(45)43-33-48-44(34-47(43)53)49-41(26-16-28-46(49)54(48)29-12-5-13-30-54)39-23-14-21-37(31-39)38-22-15-24-40(32-38)52-56-50(35-17-6-3-7-18-35)55-51(57-52)36-19-8-4-9-20-36/h3-4,6-11,14-28,31-34,43,47,52H,5,12-13,29-30H2,1-2H3,(H,55,56,57).
What are the key properties of 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?
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 has a molecular weight of 737.99 g/mol, XLogP of 12.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166902701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).