2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane

C37H54 — CID 142961363

IUPAC2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane
SMILESC.C.C.C.C.C.CC1=CCC=CC=C1c1ccc(C)cc1C1(C)C2=CCC=CC=C2c2ccc(C)cc21
InChIInChI=1S/C31H30.6CH4/c1-21-15-17-26(24-12-8-5-7-11-23(24)3)29(19-21)31(4)28-14-10-6-9-13-25(28)27-18-16-22(2)20-30(27)31;;;;;;/h5-6,8-9,11-20H,7,10H2,1-4H3;6*1H4
InChIKeyBCWJSLRRUQYERY-UHFFFAOYSA-N
MW498.84 g/mol
LogP12.00
Rot. Bonds2

About 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane

2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane (PubChem CID 142961363) has the molecular formula C37H54 and a molecular weight of 498.84 g/mol. Its IUPAC name is 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane.

Molecular Properties

Compound Name2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane
PubChem CID142961363
Molecular FormulaC37H54
Molecular Weight498.84 g/mol
Exact Mass498.42
IUPAC Name2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane
SMILESC.C.C.C.C.C.CC1=CCC=CC=C1c1ccc(C)cc1C1(C)C2=CCC=CC=C2c2ccc(C)cc21
InChIInChI=1S/C31H30.6CH4/c1-21-15-17-26(24-12-8-5-7-11-23(24)3)29(19-21)31(4)28-14-10-6-9-13-25(28)27-18-16-22(2)20-30(27)31;;;;;;/h5-6,8-9,11-20H,7,10H2,1-4H3;6*1H4
InChIKeyBCWJSLRRUQYERY-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

10,10-bis(4-methylphenyl)-8H-benzo[a]azulene;ethane
CID 144938959
3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene
CID 142288669
2,7,9,9-tetramethylfluorene
CID 22951928
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7,9-trimethylfluorene
CID 157283821
(3'S)-3',4'-diphenylspiro[8H-benzo[a]azulene-10,1'-cyclopentane]
CID 143027770
ethane;9-fluoro-2,7,9-trimethylfluorene
CID 142891538
2',7'-dimethylspiro[cyclotetradecane-1,9'-fluorene]
CID 59318763
7,7'-dimethylspiro[1,5,6,9a-tetrahydrofluorene-9,9'-1,9a-dihydrofluorene]
CID 123240888
1,1,6-trimethyl-2,3-dimethylideneindene
CID 145331674
(1S,2R)-2',7'-dimethylspiro[cyclopentane-4,9'-fluorene]-1,2-diol
CID 155076011
ditert-butyl-[(1S)-2-(2,4-dimethylphenyl)-1-methylcyclohexa-2,4-dien-1-yl]phosphane
CID 97170474
ethane;methane;2,9,9-trimethylfluorene
CID 144920604

Frequently Asked Questions

What is the IUPAC name of 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane?
The IUPAC name of 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane (CID 142961363) is 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane.
What is the SMILES notation for 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane?
The canonical SMILES for 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane is C.C.C.C.C.C.CC1=CCC=CC=C1c1ccc(C)cc1C1(C)C2=CCC=CC=C2c2ccc(C)cc21.
What is the InChIKey of 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane?
The InChIKey is BCWJSLRRUQYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30.6CH4/c1-21-15-17-26(24-12-8-5-7-11-23(24)3)29(19-21)31(4)28-14-10-6-9-13-25(28)27-18-16-22(2)20-30(27)31;;;;;;/h5-6,8-9,11-20H,7,10H2,1-4H3;6*1H4.
What are the key properties of 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane?
2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane has a molecular weight of 498.84 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane is sourced from PubChem (CID 142961363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).