1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene

C54H46 — CID 170735831

IUPAC1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene
SMILESc1ccc(Cc2ccccc2-c2c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C54H46/c1-7-21-41(22-8-1)35-47-33-19-20-34-48(47)54-52(39-45-29-15-5-16-30-45)50(37-43-25-11-3-12-26-43)49(36-42-23-9-2-10-24-42)51(38-44-27-13-4-14-28-44)53(54)40-46-31-17-6-18-32-46/h1-34H,35-40H2
InChIKeyKYJLQDZSZHICBI-UHFFFAOYSA-N
MW694.96 g/mol
LogP12.90
Rot. Bonds13

About 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene

1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene (PubChem CID 170735831) has the molecular formula C54H46 and a molecular weight of 694.96 g/mol. Its IUPAC name is 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene
PubChem CID170735831
Molecular FormulaC54H46
Molecular Weight694.96 g/mol
Exact Mass694.36
IUPAC Name1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene
SMILESc1ccc(Cc2ccccc2-c2c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C54H46/c1-7-21-41(22-8-1)35-47-33-19-20-34-48(47)54-52(39-45-29-15-5-16-30-45)50(37-43-25-11-3-12-26-43)49(36-42-23-9-2-10-24-42)51(38-44-27-13-4-14-28-44)53(54)40-46-31-17-6-18-32-46/h1-34H,35-40H2
InChIKeyKYJLQDZSZHICBI-UHFFFAOYSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene (CID 170735831) is 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene is c1ccc(Cc2ccccc2-c2c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c(Cc3ccccc3)c2Cc2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene?
The InChIKey is KYJLQDZSZHICBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46/c1-7-21-41(22-8-1)35-47-33-19-20-34-48(47)54-52(39-45-29-15-5-16-30-45)50(37-43-25-11-3-12-26-43)49(36-42-23-9-2-10-24-42)51(38-44-27-13-4-14-28-44)53(54)40-46-31-17-6-18-32-46/h1-34H,35-40H2.
What are the key properties of 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene?
1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene has a molecular weight of 694.96 g/mol, XLogP of 12.90, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabenzyl-6-(2-benzylphenyl)benzene is sourced from PubChem (CID 170735831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).