butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene

C72H74 — CID 144661308

IUPACbutan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene
SMILESCCC(C)c1ccc(C(/C=C/c2c(C)ccc3ccccc23)=C/C=C(C)C)cc1.CCC(C)c1ccccc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1
InChIInChI=1S/C29H32.C26H20.C10H14.C7H8/c1-6-22(4)24-15-17-26(18-16-24)25(13-11-21(2)3)19-20-28-23(5)12-14-27-9-7-8-10-29(27)28;1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7/h7-20,22H,6H2,1-5H3;2-18H,1H3;4-9H,3H2,1-2H3;2-6H,1H3/b20-19+,25-13+;;;
InChIKeyUMKHNWUNIWBECS-OZIBIDLZSA-N
MW939.38 g/mol
LogP20.28
Rot. Bonds10

About butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene

butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene (PubChem CID 144661308) has the molecular formula C72H74 and a molecular weight of 939.38 g/mol. Its IUPAC name is butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene
PubChem CID144661308
Molecular FormulaC72H74
Molecular Weight939.38 g/mol
Exact Mass938.58
IUPAC Namebutan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene
SMILESCCC(C)c1ccc(C(/C=C/c2c(C)ccc3ccccc23)=C/C=C(C)C)cc1.CCC(C)c1ccccc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1
InChIInChI=1S/C29H32.C26H20.C10H14.C7H8/c1-6-22(4)24-15-17-26(18-16-24)25(13-11-21(2)3)19-20-28-23(5)12-14-27-9-7-8-10-29(27)28;1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7/h7-20,22H,6H2,1-5H3;2-18H,1H3;4-9H,3H2,1-2H3;2-6H,1H3/b20-19+,25-13+;;;
InChIKeyUMKHNWUNIWBECS-OZIBIDLZSA-N
XLogP20.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.38
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene with MolForge

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Related Compounds

methane;2-methyl-9,9-diphenylfluorene
CID 144583572
2-(1-methylnaphthalen-2-yl)-9,9-diphenylfluorene
CID 145303553
2-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-9,9-diphenylfluorene
CID 144920292
2-methyl-9,9-diphenylfluorene;1-(2-methylphenyl)naphthalene;1-(3-methylphenyl)naphthalene;2-(2-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-(4-methylphenyl)naphthalene
CID 158548033
CID 142294433
CID 142294433
6-methyl-2-naphthalen-1-yl-9,9-diphenylfluorene
CID 156896834
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-methylphenyl)fluorene;2-methyl-9,9-diphenylfluorene;1-[4-(4-methylphenyl)phenyl]naphthalene;2-[4-(4-methylphenyl)phenyl]naphthalene
CID 157431212
9,9-dimethylfluorene;1-methylnaphthalene;2-methylnaphthalene;9-methyl-9-phenylfluorene;2-methyl-9,9'-spirobi[fluorene];toluene
CID 161053096
9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
CID 123187495
1-butan-2-yl-2-methylbenzene;1-butyl-4-(4-methylphenyl)benzene;ethane;ethene;2-methyl-9,9-diphenylfluorene;2-methylhexane;toluene
CID 144741454
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine;9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-methylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine;9-[4-(4-butan-2-ylphenoxy)phenyl]-9-phenyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 158206936

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene?
The IUPAC name of butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene (CID 144661308) is butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene.
What is the SMILES notation for butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene?
The canonical SMILES for butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene is CCC(C)c1ccc(C(/C=C/c2c(C)ccc3ccccc23)=C/C=C(C)C)cc1.CCC(C)c1ccccc1.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccccc1.
What is the InChIKey of butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene?
The InChIKey is UMKHNWUNIWBECS-OZIBIDLZSA-N. The full InChI is InChI=1S/C29H32.C26H20.C10H14.C7H8/c1-6-22(4)24-15-17-26(18-16-24)25(13-11-21(2)3)19-20-28-23(5)12-14-27-9-7-8-10-29(27)28;1-19-16-17-23-22-14-8-9-15-24(22)26(25(23)18-19,20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7/h7-20,22H,6H2,1-5H3;2-18H,1H3;4-9H,3H2,1-2H3;2-6H,1H3/b20-19+,25-13+;;;.
What are the key properties of butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene?
butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene has a molecular weight of 939.38 g/mol, XLogP of 20.28, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-[(1E,3E)-3-(4-butan-2-ylphenyl)-6-methylhepta-1,3,5-trienyl]-2-methylnaphthalene;2-methyl-9,9-diphenylfluorene;toluene is sourced from PubChem (CID 144661308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).