2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

C54H42 — CID 123164591

IUPAC2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESC=CC1=C(C)c2cccc3c(-c4cccc(-c5ccc(-c6ccc7c(c6)C(C6=CCC(C)C=C6)(c6ccc(C)cc6)c6ccccc6-7)cc5)c4)ccc1c23
InChIInChI=1S/C54H42/c1-5-44-36(4)45-13-9-14-49-46(30-31-50(44)53(45)49)41-11-8-10-39(32-41)37-20-22-38(23-21-37)40-24-29-48-47-12-6-7-15-51(47)54(52(48)33-40,42-25-16-34(2)17-26-42)43-27-18-35(3)19-28-43/h5-18,20-33,35H,1,19H2,2-4H3
InChIKeyMIZTWVSMYMVYFK-UHFFFAOYSA-N
MW690.93 g/mol
LogP14.42
Rot. Bonds6

About 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (PubChem CID 123164591) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.

Molecular Properties

Compound Name2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
PubChem CID123164591
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESC=CC1=C(C)c2cccc3c(-c4cccc(-c5ccc(-c6ccc7c(c6)C(C6=CCC(C)C=C6)(c6ccc(C)cc6)c6ccccc6-7)cc5)c4)ccc1c23
InChIInChI=1S/C54H42/c1-5-44-36(4)45-13-9-14-49-46(30-31-50(44)53(45)49)41-11-8-10-39(32-41)37-20-22-38(23-21-37)40-24-29-48-47-12-6-7-15-51(47)54(52(48)33-40,42-25-16-34(2)17-26-42)43-27-18-35(3)19-28-43/h5-18,20-33,35H,1,19H2,2-4H3
InChIKeyMIZTWVSMYMVYFK-UHFFFAOYSA-N
XLogP14.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
CID 126551976
2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
CID 91027448
N-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-methylphenyl)-9,9-diphenyl-7-(2-phenylphenyl)fluoren-2-amine
CID 144950157
2',3'-bis(ethenyl)-2-(4-methylphenyl)spiro[fluorene-9,1'-indene];methane
CID 143486387
1-[9,10-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]anthracen-2-yl]pyrene
CID 59859297
2-[3-[4-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene
CID 154591147
4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 163523886
2-[9,9-bis(4-methylphenyl)-7-triphenylen-2-ylfluoren-2-yl]triphenylene
CID 58795241
2-[3-(3-naphthalen-1-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591181
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-9,9-dimethyl-N-[2-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylphenyl]fluoren-2-amine
CID 142481137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The IUPAC name of 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (CID 123164591) is 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.
What is the SMILES notation for 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The canonical SMILES for 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is C=CC1=C(C)c2cccc3c(-c4cccc(-c5ccc(-c6ccc7c(c6)C(C6=CCC(C)C=C6)(c6ccc(C)cc6)c6ccccc6-7)cc5)c4)ccc1c23.
What is the InChIKey of 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The InChIKey is MIZTWVSMYMVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42/c1-5-44-36(4)45-13-9-14-49-46(30-31-50(44)53(45)49)41-11-8-10-39(32-41)37-20-22-38(23-21-37)40-24-29-48-47-12-6-7-15-51(47)54(52(48)33-40,42-25-16-34(2)17-26-42)43-27-18-35(3)19-28-43/h5-18,20-33,35H,1,19H2,2-4H3.
What are the key properties of 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene has a molecular weight of 690.93 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is sourced from PubChem (CID 123164591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).