9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene

C49H42 — CID 123293500

IUPAC9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene
SMILESC=CC(=C)C1(C(C)=CC)c2ccccc2-c2cc(Cc3ccc(C4(c5ccc(C)cc5)c5ccccc5-c5c(C)cccc54)cc3)ccc21
InChIInChI=1S/C49H42/c1-7-34(5)48(35(6)8-2)43-17-11-9-15-40(43)42-31-37(24-29-45(42)48)30-36-22-27-39(28-23-36)49(38-25-20-32(3)21-26-38)44-18-12-10-16-41(44)47-33(4)14-13-19-46(47)49/h7-29,31H,1,5,30H2,2-4,6H3
InChIKeyDSRSZIVJSPOVDY-UHFFFAOYSA-N
MW630.88 g/mol
LogP12.23
Rot. Bonds7

About 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene

9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene (PubChem CID 123293500) has the molecular formula C49H42 and a molecular weight of 630.88 g/mol. Its IUPAC name is 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene.

Molecular Properties

Compound Name9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene
PubChem CID123293500
Molecular FormulaC49H42
Molecular Weight630.88 g/mol
Exact Mass630.33
IUPAC Name9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene
SMILESC=CC(=C)C1(C(C)=CC)c2ccccc2-c2cc(Cc3ccc(C4(c5ccc(C)cc5)c5ccccc5-c5c(C)cccc54)cc3)ccc21
InChIInChI=1S/C49H42/c1-7-34(5)48(35(6)8-2)43-17-11-9-15-40(43)42-31-37(24-29-45(42)48)30-36-22-27-39(28-23-36)49(38-25-20-32(3)21-26-38)44-18-12-10-16-41(44)47-33(4)14-13-19-46(47)49/h7-29,31H,1,5,30H2,2-4,6H3
InChIKeyDSRSZIVJSPOVDY-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methyl-9,9-bis(4-methylphenyl)fluorene
CID 144938887
9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene
CID 123214973
5,7,7-trimethyl-3-[[4-[3-[[4-[3-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]benzo[c]fluorene
CID 123592313
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;bis(4-methyl-9,9-diphenylfluorene)
CID 160627919
4-methyl-9,9-diphenylfluorene
CID 123595050
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;4-methyl-9,9-diphenylfluorene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene;4,9,9-trimethylfluorene
CID 159829393
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
9-[3-[(9,9-diphenylfluoren-4-yl)methyl]-4-methylphenyl]-1-methyl-3-[[4-[2-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]-9-(4-methylphenyl)fluorene
CID 123272924
2-methyl-9,9-diphenylfluorene;3-methyl-9,9-diphenylfluorene;bis(4-methyl-9,9-diphenylfluorene);1,9,9-trimethylfluorene
CID 159806985

Frequently Asked Questions

What is the IUPAC name of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene?
The IUPAC name of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene (CID 123293500) is 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene.
What is the SMILES notation for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene?
The canonical SMILES for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene is C=CC(=C)C1(C(C)=CC)c2ccccc2-c2cc(Cc3ccc(C4(c5ccc(C)cc5)c5ccccc5-c5c(C)cccc54)cc3)ccc21.
What is the InChIKey of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene?
The InChIKey is DSRSZIVJSPOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42/c1-7-34(5)48(35(6)8-2)43-17-11-9-15-40(43)42-31-37(24-29-45(42)48)30-36-22-27-39(28-23-36)49(38-25-20-32(3)21-26-38)44-18-12-10-16-41(44)47-33(4)14-13-19-46(47)49/h7-29,31H,1,5,30H2,2-4,6H3.
What are the key properties of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene?
9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene has a molecular weight of 630.88 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-3-[[4-[4-methyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]methyl]fluorene is sourced from PubChem (CID 123293500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).