9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene

C57H62 — CID 144920267

IUPAC9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene
SMILESCCC(C)C.CCC(C)c1cccc(-c2ccc(-c3ccc(C)cc3)cc2)c1-c1c(C)c2ccccc2c2ccccc12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C38H34.2C7H8.C5H12/c1-5-26(3)31-15-10-16-33(30-23-21-29(22-24-30)28-19-17-25(2)18-20-28)38(31)37-27(4)32-11-6-7-12-34(32)35-13-8-9-14-36(35)37;2*1-7-5-3-2-4-6-7;1-4-5(2)3/h6-24,26H,5H2,1-4H3;2*2-6H,1H3;5H,4H2,1-3H3
InChIKeyBPBTVKSIHDMCPI-UHFFFAOYSA-N
MW747.12 g/mol
LogP17.17
Rot. Bonds6

About 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene

9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene (PubChem CID 144920267) has the molecular formula C57H62 and a molecular weight of 747.12 g/mol. Its IUPAC name is 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene.

Molecular Properties

Compound Name9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene
PubChem CID144920267
Molecular FormulaC57H62
Molecular Weight747.12 g/mol
Exact Mass746.49
IUPAC Name9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene
SMILESCCC(C)C.CCC(C)c1cccc(-c2ccc(-c3ccc(C)cc3)cc2)c1-c1c(C)c2ccccc2c2ccccc12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C38H34.2C7H8.C5H12/c1-5-26(3)31-15-10-16-33(30-23-21-29(22-24-30)28-19-17-25(2)18-20-28)38(31)37-27(4)32-11-6-7-12-34(32)35-13-8-9-14-36(35)37;2*1-7-5-3-2-4-6-7;1-4-5(2)3/h6-24,26H,5H2,1-4H3;2*2-6H,1H3;5H,4H2,1-3H3
InChIKeyBPBTVKSIHDMCPI-UHFFFAOYSA-N
XLogP17.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.12
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-10-[4-(4-methylphenyl)phenyl]phenanthrene
CID 159243819
ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene
CID 160542444
2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene
CID 144660006
2-methylbutane;bis(1-methyl-4-phenylbenzene);1-[2-[4-(4-methylphenyl)phenyl]propyl]naphthalene;toluene
CID 144910618
2-butan-2-yl-1,4-diphenylbenzene
CID 57314523
9-(4-butan-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 58602181
2-[4-[2-methyl-3-(2-propan-2-ylphenyl)phenyl]phenyl]triphenylene
CID 144670808
2-(2-butan-2-ylphenyl)naphthalene;5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene
CID 144754286
2-butan-2-yl-3-(4-methylphenyl)pyridine
CID 144506190
1-butan-2-yl-2-(2-methylphenyl)-4-(3-methylphenyl)benzene
CID 145018366
9-(4-methylphenyl)-10-[8-(4-phenylphenyl)naphthalen-2-yl]anthracene
CID 144837228
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529

Frequently Asked Questions

What is the IUPAC name of 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene?
The IUPAC name of 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene (CID 144920267) is 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene.
What is the SMILES notation for 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene?
The canonical SMILES for 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene is CCC(C)C.CCC(C)c1cccc(-c2ccc(-c3ccc(C)cc3)cc2)c1-c1c(C)c2ccccc2c2ccccc12.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene?
The InChIKey is BPBTVKSIHDMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34.2C7H8.C5H12/c1-5-26(3)31-15-10-16-33(30-23-21-29(22-24-30)28-19-17-25(2)18-20-28)38(31)37-27(4)32-11-6-7-12-34(32)35-13-8-9-14-36(35)37;2*1-7-5-3-2-4-6-7;1-4-5(2)3/h6-24,26H,5H2,1-4H3;2*2-6H,1H3;5H,4H2,1-3H3.
What are the key properties of 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene?
9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene has a molecular weight of 747.12 g/mol, XLogP of 17.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-butan-2-yl-6-[4-(4-methylphenyl)phenyl]phenyl]-10-methylphenanthrene;2-methylbutane;toluene is sourced from PubChem (CID 144920267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).