3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene

C46H44 — CID 142288669

IUPAC3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene
SMILESC1=CCC=C2C(=C1)c1ccccc1C2(c1ccccc1)c1ccccc1.C=C.CC.Cc1ccc2ccc3ccc(C)cc3c2c1
InChIInChI=1S/C26H20.C16H14.C2H6.C2H4/c1-4-12-20(13-5-1)26(21-14-6-2-7-15-21)24-18-9-3-8-16-22(24)23-17-10-11-19-25(23)26;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;2*1-2/h1-8,10-19H,9H2;3-10H,1-2H3;1-2H3;1-2H2
InChIKeySTCGMJATJBGUBQ-UHFFFAOYSA-N
MW596.86 g/mol
LogP12.74
Rot. Bonds2

About 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene

3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene (PubChem CID 142288669) has the molecular formula C46H44 and a molecular weight of 596.86 g/mol. Its IUPAC name is 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene.

Molecular Properties

Compound Name3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene
PubChem CID142288669
Molecular FormulaC46H44
Molecular Weight596.86 g/mol
Exact Mass596.34
IUPAC Name3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene
SMILESC1=CCC=C2C(=C1)c1ccccc1C2(c1ccccc1)c1ccccc1.C=C.CC.Cc1ccc2ccc3ccc(C)cc3c2c1
InChIInChI=1S/C26H20.C16H14.C2H6.C2H4/c1-4-12-20(13-5-1)26(21-14-6-2-7-15-21)24-18-9-3-8-16-22(24)23-17-10-11-19-25(23)26;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;2*1-2/h1-8,10-19H,9H2;3-10H,1-2H3;1-2H3;1-2H2
InChIKeySTCGMJATJBGUBQ-UHFFFAOYSA-N
XLogP12.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,10-bis(4-methylphenyl)-8H-benzo[a]azulene;ethane
CID 144938959
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
9,9-bis(6-methylnaphthalen-2-yl)fluorene;ethane
CID 145302395
spiro[8H-benzo[a]azulene-10,8'-tetracyclo[7.5.0.01,13.02,7]tetradeca-2,4,6,9,11-pentaene]
CID 142821202
2,10-dimethyl-10-[5-methyl-2-(7-methylcyclohepta-1,3,6-trien-1-yl)phenyl]-8H-benzo[a]azulene;methane
CID 142961363
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
CID 144670692
9,9-bis(4-methylphenyl)fluorene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 160966642
2,7-dimethyl-9,9-diphenylfluorene;3,6-dimethyl-9H-fluorene;2',7'-dimethyl-9,9'-spirobi[fluorene]
CID 157309373
9,9-diphenylfluorene;propane
CID 158205050
9,9-diphenyl-2H-fluoren-3-one
CID 123144463
ethane;4-(7-methylnaphthalen-2-yl)-9,9-diphenylfluorene
CID 144938996

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene?
The IUPAC name of 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene (CID 142288669) is 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene.
What is the SMILES notation for 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene?
The canonical SMILES for 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene is C1=CCC=C2C(=C1)c1ccccc1C2(c1ccccc1)c1ccccc1.C=C.CC.Cc1ccc2ccc3ccc(C)cc3c2c1.
What is the InChIKey of 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene?
The InChIKey is STCGMJATJBGUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20.C16H14.C2H6.C2H4/c1-4-12-20(13-5-1)26(21-14-6-2-7-15-21)24-18-9-3-8-16-22(24)23-17-10-11-19-25(23)26;1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11;2*1-2/h1-8,10-19H,9H2;3-10H,1-2H3;1-2H3;1-2H2.
What are the key properties of 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene?
3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene has a molecular weight of 596.86 g/mol, XLogP of 12.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylphenanthrene;10,10-diphenyl-8H-benzo[a]azulene;ethane;ethene is sourced from PubChem (CID 142288669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).