1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene

C46H38 — CID 123189622

IUPAC1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene
SMILESc1ccc(CC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H38/c1-8-22-37(23-9-1)36-45(40-28-14-4-15-29-40,41-30-16-5-17-31-41)46(42-32-18-6-19-33-42,43-34-20-7-21-35-43)44(38-24-10-2-11-25-38)39-26-12-3-13-27-39/h1-35,44H,36H2
InChIKeyAVUIRQJDPRHXCN-UHFFFAOYSA-N
MW590.81 g/mol
LogP11.03
Rot. Bonds10

About 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene

1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene (PubChem CID 123189622) has the molecular formula C46H38 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene.

Molecular Properties

Compound Name1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene
PubChem CID123189622
Molecular FormulaC46H38
Molecular Weight590.81 g/mol
Exact Mass590.30
IUPAC Name1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene
SMILESc1ccc(CC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H38/c1-8-22-37(23-9-1)36-45(40-28-14-4-15-29-40,41-30-16-5-17-31-41)46(42-32-18-6-19-33-42,43-34-20-7-21-35-43)44(38-24-10-2-11-25-38)39-26-12-3-13-27-39/h1-35,44H,36H2
InChIKeyAVUIRQJDPRHXCN-UHFFFAOYSA-N
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene?
The IUPAC name of 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene (CID 123189622) is 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene.
What is the SMILES notation for 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene?
The canonical SMILES for 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene is c1ccc(CC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene?
The InChIKey is AVUIRQJDPRHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38/c1-8-22-37(23-9-1)36-45(40-28-14-4-15-29-40,41-30-16-5-17-31-41)46(42-32-18-6-19-33-42,43-34-20-7-21-35-43)44(38-24-10-2-11-25-38)39-26-12-3-13-27-39/h1-35,44H,36H2.
What are the key properties of 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene?
1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene has a molecular weight of 590.81 g/mol, XLogP of 11.03, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4-hexakis-phenylbutan-2-ylbenzene is sourced from PubChem (CID 123189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).