2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]

C50H44 — CID 91179453

IUPAC2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
SMILESCCC(=CC1=C(C)c2ccc(C3=CC=CCC3)cc2C12c1cc(C3=CC=CCC3)ccc1-c1ccc(-c3ccccc3)cc12)C1=CC=CCC1
InChIInChI=1S/C50H44/c1-3-35(36-16-8-4-9-17-36)30-46-34(2)43-27-24-40(37-18-10-5-11-19-37)31-47(43)50(46)48-32-41(38-20-12-6-13-21-38)25-28-44(48)45-29-26-42(33-49(45)50)39-22-14-7-15-23-39/h4-8,10,12-14,16,18,20-22,24-33H,3,9,11,15,17,19,23H2,1-2H3
InChIKeyYBKCUFOOBDWEPK-UHFFFAOYSA-N
MW644.90 g/mol
LogP13.54
Rot. Bonds6

About 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]

2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] (PubChem CID 91179453) has the molecular formula C50H44 and a molecular weight of 644.90 g/mol. Its IUPAC name is 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene].

Molecular Properties

Compound Name2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
PubChem CID91179453
Molecular FormulaC50H44
Molecular Weight644.90 g/mol
Exact Mass644.34
IUPAC Name2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
SMILESCCC(=CC1=C(C)c2ccc(C3=CC=CCC3)cc2C12c1cc(C3=CC=CCC3)ccc1-c1ccc(-c3ccccc3)cc12)C1=CC=CCC1
InChIInChI=1S/C50H44/c1-3-35(36-16-8-4-9-17-36)30-46-34(2)43-27-24-40(37-18-10-5-11-19-37)31-47(43)50(46)48-32-41(38-20-12-6-13-21-38)25-28-44(48)45-29-26-42(33-49(45)50)39-22-14-7-15-23-39/h4-8,10,12-14,16,18,20-22,24-33H,3,9,11,15,17,19,23H2,1-2H3
InChIKeyYBKCUFOOBDWEPK-UHFFFAOYSA-N
XLogP13.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
2-cyclopenta-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 158389745
2-[(1Z)-buta-1,3-dienyl]-1-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-6-phenylindene
CID 144938511
5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene
CID 72556045
2',7'-bis(4-methylphenyl)-2,7-diphenyl-9,9'-spirobi[fluorene];ethane
CID 91153599
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
3'-methyl-2'-(2-methylbut-1-enyl)spiro[fluorene-9,1'-indene]
CID 123767727

Frequently Asked Questions

What is the IUPAC name of 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]?
The IUPAC name of 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] (CID 91179453) is 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene].
What is the SMILES notation for 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]?
The canonical SMILES for 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] is CCC(=CC1=C(C)c2ccc(C3=CC=CCC3)cc2C12c1cc(C3=CC=CCC3)ccc1-c1ccc(-c3ccccc3)cc12)C1=CC=CCC1.
What is the InChIKey of 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]?
The InChIKey is YBKCUFOOBDWEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44/c1-3-35(36-16-8-4-9-17-36)30-46-34(2)43-27-24-40(37-18-10-5-11-19-37)31-47(43)50(46)48-32-41(38-20-12-6-13-21-38)25-28-44(48)45-29-26-42(33-49(45)50)39-22-14-7-15-23-39/h4-8,10,12-14,16,18,20-22,24-33H,3,9,11,15,17,19,23H2,1-2H3.
What are the key properties of 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]?
2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] has a molecular weight of 644.90 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene] is sourced from PubChem (CID 91179453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).