1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene

C79H98 — CID 144741454

IUPAC1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene
SMILESC=C.CC.CCC(C)c1ccccc1C.CCCCC(C)C.CCCCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C26H20.C17H20.C11H16.2C7H8.C7H16.C2H6.C2H4/c1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16;1-4-9(2)11-8-6-5-7-10(11)3;2*1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;2*1-2/h2-18H,1H3;6-13H,3-5H2,1-2H3;5-9H,4H2,1-3H3;2*2-6H,1H3;7H,4-6H2,1-3H3;1-2H3;1-2H2
InChIKeyCABQLQQAUIXFNC-UHFFFAOYSA-N
MW1047.65 g/mol
LogP23.52
Rot. Bonds11

About 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene

1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene (PubChem CID 144741454) has the molecular formula C79H98 and a molecular weight of 1047.65 g/mol. Its IUPAC name is 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene.

Molecular Properties

Compound Name1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene
PubChem CID144741454
Molecular FormulaC79H98
Molecular Weight1047.65 g/mol
Exact Mass1046.77
IUPAC Name1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene
SMILESC=C.CC.CCC(C)c1ccccc1C.CCCCC(C)C.CCCCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C26H20.C17H20.C11H16.2C7H8.C7H16.C2H6.C2H4/c1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16;1-4-9(2)11-8-6-5-7-10(11)3;2*1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;2*1-2/h2-18H,1H3;6-13H,3-5H2,1-2H3;5-9H,4H2,1-3H3;2*2-6H,1H3;7H,4-6H2,1-3H3;1-2H3;1-2H2
InChIKeyCABQLQQAUIXFNC-UHFFFAOYSA-N
XLogP23.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.65
LogP ≤ 523.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butane;2,2-dimethylpropane;ethane;methane;bis(2-methylbutane);2-methyl-9,9-diphenylfluorene;2-methylpropane;pentane
CID 157099675
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
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
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
1-N-(4-butylphenyl)-4-N-[4-[9-[4-(4-butylphenyl)phenyl]-2,7-dimethylfluoren-9-yl]phenyl]-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 59480577
9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-(4-propylphenyl)fluoren-2-amine
CID 177067313
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-hexylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 155606387
9,9-bis[4-(4-butylphenyl)phenyl]-2,3,6,7-tetramethylfluorene
CID 123568014
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
2-methylbutane;2-(4-methylphenyl)triphenylene;2-methyl-9,9'-spirobi[fluorene];1-methyltriphenylene
CID 145204027
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene?
The IUPAC name of 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene (CID 144741454) is 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene.
What is the SMILES notation for 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene?
The canonical SMILES for 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene is C=C.CC.CCC(C)c1ccccc1C.CCCCC(C)C.CCCCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene?
The InChIKey is CABQLQQAUIXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20.C17H20.C11H16.2C7H8.C7H16.C2H6.C2H4/c1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16;1-4-9(2)11-8-6-5-7-10(11)3;2*1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;2*1-2/h2-18H,1H3;6-13H,3-5H2,1-2H3;5-9H,4H2,1-3H3;2*2-6H,1H3;7H,4-6H2,1-3H3;1-2H3;1-2H2.
What are the key properties of 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene?
1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene has a molecular weight of 1047.65 g/mol, XLogP of 23.52, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene is sourced from PubChem (CID 144741454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).