5,12-ditert-butylrubicene

C34H30 — CID 10622894

IUPAC5,12-ditert-butylrubicene
SMILESCC(C)(C)c1ccc2c(c1)c1cccc3c1c2c1cccc2c4cc(C(C)(C)C)ccc4c3c21
InChIInChI=1S/C34H30/c1-33(2,3)19-13-15-23-27(17-19)21-9-7-11-25-29(21)31(23)26-12-8-10-22-28-18-20(34(4,5)6)14-16-24(28)32(25)30(22)26/h7-18H,1-6H3
InChIKeyXNWYMBKEISCVPO-UHFFFAOYSA-N
MW438.61 g/mol
LogP10.08
Rot. Bonds

About 5,12-ditert-butylrubicene

5,12-ditert-butylrubicene (PubChem CID 10622894) has the molecular formula C34H30 and a molecular weight of 438.61 g/mol. Its IUPAC name is 5,12-ditert-butylrubicene.

Molecular Properties

Compound Name5,12-ditert-butylrubicene
PubChem CID10622894
Molecular FormulaC34H30
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name5,12-ditert-butylrubicene
SMILESCC(C)(C)c1ccc2c(c1)c1cccc3c1c2c1cccc2c4cc(C(C)(C)C)ccc4c3c21
InChIInChI=1S/C34H30/c1-33(2,3)19-13-15-23-27(17-19)21-9-7-11-25-29(21)31(23)26-12-8-10-22-28-18-20(34(4,5)6)14-16-24(28)32(25)30(22)26/h7-18H,1-6H3
InChIKeyXNWYMBKEISCVPO-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 510.08
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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Frequently Asked Questions

What is the IUPAC name of 5,12-ditert-butylrubicene?
The IUPAC name of 5,12-ditert-butylrubicene (CID 10622894) is 5,12-ditert-butylrubicene.
What is the SMILES notation for 5,12-ditert-butylrubicene?
The canonical SMILES for 5,12-ditert-butylrubicene is CC(C)(C)c1ccc2c(c1)c1cccc3c1c2c1cccc2c4cc(C(C)(C)C)ccc4c3c21.
What is the InChIKey of 5,12-ditert-butylrubicene?
The InChIKey is XNWYMBKEISCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30/c1-33(2,3)19-13-15-23-27(17-19)21-9-7-11-25-29(21)31(23)26-12-8-10-22-28-18-20(34(4,5)6)14-16-24(28)32(25)30(22)26/h7-18H,1-6H3.
What are the key properties of 5,12-ditert-butylrubicene?
5,12-ditert-butylrubicene has a molecular weight of 438.61 g/mol, XLogP of 10.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-ditert-butylrubicene is sourced from PubChem (CID 10622894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).