5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)

C68H86 — CID 144613585

IUPAC5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)
SMILESCC.CC.CC1=CC(C)C(C)=CC=C1.CCC(C)c1c(Cc2cc3c(c4c2CCC=C4)-c2ccc(C)cc2C3(C)C)cccc1-c1ccccc1C.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C38H40.C10H14.2C8H10.2C2H6/c1-7-25(3)36-27(14-12-18-31(36)29-15-9-8-13-26(29)4)22-28-23-35-37(32-17-11-10-16-30(28)32)33-20-19-24(2)21-34(33)38(35,5)6;1-8-5-4-6-9(2)10(3)7-8;2*1-7-3-5-8(2)6-4-7;2*1-2/h8-9,11-15,17-21,23,25H,7,10,16,22H2,1-6H3;4-7,10H,1-3H3;2*3-6H,1-2H3;2*1-2H3
InChIKeyBRTNFCAQSUOBTO-UHFFFAOYSA-N
MW903.44 g/mol
LogP20.08
Rot. Bonds5

About 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)

5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) (PubChem CID 144613585) has the molecular formula C68H86 and a molecular weight of 903.44 g/mol. Its IUPAC name is 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene).

Molecular Properties

Compound Name5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)
PubChem CID144613585
Molecular FormulaC68H86
Molecular Weight903.44 g/mol
Exact Mass902.67
IUPAC Name5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)
SMILESCC.CC.CC1=CC(C)C(C)=CC=C1.CCC(C)c1c(Cc2cc3c(c4c2CCC=C4)-c2ccc(C)cc2C3(C)C)cccc1-c1ccccc1C.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C38H40.C10H14.2C8H10.2C2H6/c1-7-25(3)36-27(14-12-18-31(36)29-15-9-8-13-26(29)4)22-28-23-35-37(32-17-11-10-16-30(28)32)33-20-19-24(2)21-34(33)38(35,5)6;1-8-5-4-6-9(2)10(3)7-8;2*1-7-3-5-8(2)6-4-7;2*1-2/h8-9,11-15,17-21,23,25H,7,10,16,22H2,1-6H3;4-7,10H,1-3H3;2*3-6H,1-2H3;2*1-2H3
InChIKeyBRTNFCAQSUOBTO-UHFFFAOYSA-N
XLogP20.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.44
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) with MolForge

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Related Compounds

9-[3,4-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]carbazole;2-methylcyclohexa-1,3-diene;1-methyl-3-(2-methylphenyl)-2-propan-2-ylbenzene;toluene
CID 144613924
1,2-diethyl-3-(2-methylphenyl)benzene;1-(2-methylphenyl)-2,3-di(propan-2-yl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene;1,3-xylene
CID 144613457
1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;1-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;5,7,7,9-tetramethylbenzo[c]fluorene
CID 144613590
2-butan-2-yl-9,9-diphenylfluorene;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-phenylbenzene
CID 144810091
9,9-dimethyl-2-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]fluorene
CID 145212388
5-(3,5-dimethylphenyl)-7,7,9-trimethylbenzo[c]fluorene;ethane;2-methyl-1-(2-methylphenyl)-4-propan-2-ylbenzene;toluene
CID 144614242
5-cyclohexa-1,5-dien-1-yl-7,7,9-trimethylbenzo[c]fluorene
CID 144663219
3-[5-butan-2-yl-9,9-dimethyl-6-(2-methylcyclohexa-1,3-dien-1-yl)fluoren-3-yl]-9-[1-[(Z)-but-1-enyl]-2,3,3-trimethylinden-5-yl]-6-(2-methylphenyl)carbazole;ethane
CID 144578893
2-methyl-1',3'-diphenylspiro[fluorene-9,4'-indeno[1,2-c]thiophene];1-(2-methylphenyl)naphthalene;2,9,9-trimethylfluorene
CID 156721247
2-butan-2-yl-9,9-dimethylfluorene;1-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-2-methyl-3-(4-methylphenyl)benzene;1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene;propane
CID 143759679
ethane;methane;2,9,9-trimethylfluorene
CID 144920604
5,7,7,9-tetramethylbenzo[c]fluorene
CID 59595492

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)?
The IUPAC name of 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) (CID 144613585) is 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene).
What is the SMILES notation for 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)?
The canonical SMILES for 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) is CC.CC.CC1=CC(C)C(C)=CC=C1.CCC(C)c1c(Cc2cc3c(c4c2CCC=C4)-c2ccc(C)cc2C3(C)C)cccc1-c1ccccc1C.Cc1ccc(C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)?
The InChIKey is BRTNFCAQSUOBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40.C10H14.2C8H10.2C2H6/c1-7-25(3)36-27(14-12-18-31(36)29-15-9-8-13-26(29)4)22-28-23-35-37(32-17-11-10-16-30(28)32)33-20-19-24(2)21-34(33)38(35,5)6;1-8-5-4-6-9(2)10(3)7-8;2*1-7-3-5-8(2)6-4-7;2*1-2/h8-9,11-15,17-21,23,25H,7,10,16,22H2,1-6H3;4-7,10H,1-3H3;2*3-6H,1-2H3;2*1-2H3.
What are the key properties of 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene)?
5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) has a molecular weight of 903.44 g/mol, XLogP of 20.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butan-2-yl-3-(2-methylphenyl)phenyl]methyl]-7,7,9-trimethyl-3,4-dihydrobenzo[c]fluorene;ethane;1,5,7-trimethylcyclohepta-1,3,5-triene;bis(1,4-xylene) is sourced from PubChem (CID 144613585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).