2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene

C112H100 — CID 162774562

About 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene

2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene (PubChem CID 162774562) has the molecular formula C112H100 and a molecular weight of 1446.03 g/mol. Its IUPAC name is 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene.

Molecular Properties

• Compound Name: 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene
• PubChem CID: 162774562
• Molecular Formula: C112H100
• Molecular Weight: 1446.03 g/mol
• Exact Mass: 1444.78
• IUPAC Name: 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene
• SMILES: Cc1cc(-c2c(C)cccc2C)c(-c2cc3cc(-c4c(-c5c(C)cccc5C)cc(C)cc4-c4c(C)cccc4C)cc4c5cc(-c6c(-c7c(C)cccc7C)cc(C)cc6-c6c(C)cccc6C)cc6cc(-c7c(-c8c(C)cccc8C)cc(C)cc7-c7c(C)cccc7C)cc(c(c2)c34)c65)c(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C112H100/c1-61-45-91(99-65(5)29-21-30-66(99)6)109(92(46-61)100-67(7)31-22-32-68(100)8)83-53-81-54-84(110-93(101-69(9)33-23-34-70(101)10)47-62(2)48-94(110)102-71(11)35-24-36-72(102)12)59-89-90-60-86(112-97(105-77(17)41-27-42-78(105)18)51-64(4)52-98(112)106-79(19)43-28-44-80(106)20)56-82-55-85(58-88(108(82)90)87(57-83)107(81)89)111-95(103-73(13)37-25-38-74(103)14)49-63(3)50-96(111)104-75(15)39-26-40-76(104)16/h21-60H,1-20H3
• InChIKey: NUHIFTWBGZXVSL-UHFFFAOYSA-N
• XLogP: 31.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.03
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene?

The IUPAC name of 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene (CID 162774562) is 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene.

What is the SMILES notation for 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene?

The canonical SMILES for 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene is Cc1cc(-c2c(C)cccc2C)c(-c2cc3cc(-c4c(-c5c(C)cccc5C)cc(C)cc4-c4c(C)cccc4C)cc4c5cc(-c6c(-c7c(C)cccc7C)cc(C)cc6-c6c(C)cccc6C)cc6cc(-c7c(-c8c(C)cccc8C)cc(C)cc7-c7c(C)cccc7C)cc(c(c2)c34)c65)c(-c2c(C)cccc2C)c1.

What is the InChIKey of 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene?

The InChIKey is NUHIFTWBGZXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H100/c1-61-45-91(99-65(5)29-21-30-66(99)6)109(92(46-61)100-67(7)31-22-32-68(100)8)83-53-81-54-84(110-93(101-69(9)33-23-34-70(101)10)47-62(2)48-94(110)102-71(11)35-24-36-72(102)12)59-89-90-60-86(112-97(105-77(17)41-27-42-78(105)18)51-64(4)52-98(112)106-79(19)43-28-44-80(106)20)56-82-55-85(58-88(108(82)90)87(57-83)107(81)89)111-95(103-73(13)37-25-38-74(103)14)49-63(3)50-96(111)104-75(15)39-26-40-76(104)16/h21-60H,1-20H3.

What are the key properties of 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene?

2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene has a molecular weight of 1446.03 g/mol, XLogP of 31.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene is sourced from PubChem (CID 162774562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).