5-(4-methylphenyl)rubicene

C33H20 — CID 71421562

IUPAC5-(4-methylphenyl)rubicene
SMILESCc1ccc(-c2ccc3c(c2)c2cccc4c5c6ccccc6c6cccc(c65)c3c24)cc1
InChIInChI=1S/C33H20/c1-19-12-14-20(15-13-19)21-16-17-26-29(18-21)25-9-5-11-27-30-23-7-3-2-6-22(23)24-8-4-10-28(31(24)30)33(26)32(25)27/h2-18H,1H3
InChIKeyOMOOQQRZOJDGKM-UHFFFAOYSA-N
MW416.52 g/mol
LogP9.46
Rot. Bonds1

About 5-(4-methylphenyl)rubicene

5-(4-methylphenyl)rubicene (PubChem CID 71421562) has the molecular formula C33H20 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-(4-methylphenyl)rubicene.

Molecular Properties

Compound Name5-(4-methylphenyl)rubicene
PubChem CID71421562
Molecular FormulaC33H20
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name5-(4-methylphenyl)rubicene
SMILESCc1ccc(-c2ccc3c(c2)c2cccc4c5c6ccccc6c6cccc(c65)c3c24)cc1
InChIInChI=1S/C33H20/c1-19-12-14-20(15-13-19)21-16-17-26-29(18-21)25-9-5-11-27-30-23-7-3-2-6-22(23)24-8-4-10-28(31(24)30)33(26)32(25)27/h2-18H,1H3
InChIKeyOMOOQQRZOJDGKM-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;2-(4-methylphenyl)triphenylene
CID 144703361
2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
5-(4-phenoxyphenyl)rubicene
CID 71421561
ethane;2-(3-methylphenyl)triphenylene
CID 90881937
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-(3,5-dimethylphenyl)-7-methyltriphenylene
CID 158973424
8,31-dimethyl-13,26-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
CID 58402072
4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 123196771
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]phenyl]aniline
CID 89314584

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)rubicene?
The IUPAC name of 5-(4-methylphenyl)rubicene (CID 71421562) is 5-(4-methylphenyl)rubicene.
What is the SMILES notation for 5-(4-methylphenyl)rubicene?
The canonical SMILES for 5-(4-methylphenyl)rubicene is Cc1ccc(-c2ccc3c(c2)c2cccc4c5c6ccccc6c6cccc(c65)c3c24)cc1.
What is the InChIKey of 5-(4-methylphenyl)rubicene?
The InChIKey is OMOOQQRZOJDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20/c1-19-12-14-20(15-13-19)21-16-17-26-29(18-21)25-9-5-11-27-30-23-7-3-2-6-22(23)24-8-4-10-28(31(24)30)33(26)32(25)27/h2-18H,1H3.
What are the key properties of 5-(4-methylphenyl)rubicene?
5-(4-methylphenyl)rubicene has a molecular weight of 416.52 g/mol, XLogP of 9.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)rubicene is sourced from PubChem (CID 71421562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).