2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene

C89H120O2 — CID 158441043

IUPAC2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(C)cc3)cc21.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C43H54.C24H42O2.C14H14.C8H10/c1-5-7-9-11-13-15-29-43(30-16-14-12-10-8-6-2)41-31-37(35-21-17-33(3)18-22-35)25-27-39(41)40-28-26-38(32-42(40)43)36-23-19-34(4)20-24-36;1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7/h17-28,31-32H,5-16,29-30H2,1-4H3;19-20H,5-18H2,1-4H3;3-10H,1-2H3;3-6H,1-2H3
InChIKeyHCUUGQFOMSVISW-UHFFFAOYSA-N
MW1221.94 g/mol
LogP27.46
Rot. Bonds33

About 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene

2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene (PubChem CID 158441043) has the molecular formula C89H120O2 and a molecular weight of 1221.94 g/mol. Its IUPAC name is 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene.

Molecular Properties

Compound Name2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
PubChem CID158441043
Molecular FormulaC89H120O2
Molecular Weight1221.94 g/mol
Exact Mass1220.93
IUPAC Name2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(C)cc3)cc21.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C43H54.C24H42O2.C14H14.C8H10/c1-5-7-9-11-13-15-29-43(30-16-14-12-10-8-6-2)41-31-37(35-21-17-33(3)18-22-35)25-27-39(41)40-28-26-38(32-42(40)43)36-23-19-34(4)20-24-36;1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7/h17-28,31-32H,5-16,29-30H2,1-4H3;19-20H,5-18H2,1-4H3;3-10H,1-2H3;3-6H,1-2H3
InChIKeyHCUUGQFOMSVISW-UHFFFAOYSA-N
XLogP27.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.94
LogP ≤ 527.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-[4-(4-methylphenyl)phenyl]-9,9-dioctyl-7-[4-(4-phenylmethoxyphenyl)phenyl]fluorene
CID 130409824
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine
CID 58282085
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene?
The IUPAC name of 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene (CID 158441043) is 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene.
What is the SMILES notation for 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene?
The canonical SMILES for 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(C)cc3)cc21.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene?
The InChIKey is HCUUGQFOMSVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54.C24H42O2.C14H14.C8H10/c1-5-7-9-11-13-15-29-43(30-16-14-12-10-8-6-2)41-31-37(35-21-17-33(3)18-22-35)25-27-39(41)40-28-26-38(32-42(40)43)36-23-19-34(4)20-24-36;1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-3-5-8(2)6-4-7/h17-28,31-32H,5-16,29-30H2,1-4H3;19-20H,5-18H2,1-4H3;3-10H,1-2H3;3-6H,1-2H3.
What are the key properties of 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene?
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene has a molecular weight of 1221.94 g/mol, XLogP of 27.46, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene is sourced from PubChem (CID 158441043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).