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

C216H184 — CID 163670589

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

2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene (PubChem CID 163670589) has the molecular formula C216H184 and a molecular weight of 2779.85 g/mol. Its IUPAC name is 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene.

Molecular Properties

• Compound Name: 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene
• PubChem CID: 163670589
• Molecular Formula: C216H184
• Molecular Weight: 2779.85 g/mol
• Exact Mass: 2777.44
• IUPAC Name: 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]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.Cc1cc(-c2ccccc2C)c(-c2cc3cc(-c4c(-c5ccccc5C)cc(C)cc4-c4ccccc4C)cc4c5cc(-c6c(-c7ccccc7C)cc(C)cc6-c6ccccc6C)cc6cc(-c7c(-c8ccccc8C)cc(C)cc7-c7ccccc7C)cc(c(c2)c34)c65)c(-c2ccccc2C)c1
• InChI: InChI=1S/C112H100.C104H84/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;1-61-45-87(79-37-21-13-29-65(79)5)101(88(46-61)80-38-22-14-30-66(80)6)75-53-73-54-76(102-89(81-39-23-15-31-67(81)7)47-62(2)48-90(102)82-40-24-16-32-68(82)8)59-97-98-60-78(104-93(85-43-27-19-35-71(85)11)51-64(4)52-94(104)86-44-28-20-36-72(86)12)56-74-55-77(58-96(100(74)98)95(57-75)99(73)97)103-91(83-41-25-17-33-69(83)9)49-63(3)50-92(103)84-42-26-18-34-70(84)10/h21-60H,1-20H3;13-60H,1-12H3
• InChIKey: JCEFKDDVVDSBSG-UHFFFAOYSA-N
• XLogP: 61.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2779.85
LogP ≤ 5	61.35
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;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene?

The IUPAC name of 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene (CID 163670589) is 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene.

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

The canonical SMILES for 2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]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.Cc1cc(-c2ccccc2C)c(-c2cc3cc(-c4c(-c5ccccc5C)cc(C)cc4-c4ccccc4C)cc4c5cc(-c6c(-c7ccccc7C)cc(C)cc6-c6ccccc6C)cc6cc(-c7c(-c8ccccc8C)cc(C)cc7-c7ccccc7C)cc(c(c2)c34)c65)c(-c2ccccc2C)c1.

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

The InChIKey is JCEFKDDVVDSBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H100.C104H84/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;1-61-45-87(79-37-21-13-29-65(79)5)101(88(46-61)80-38-22-14-30-66(80)6)75-53-73-54-76(102-89(81-39-23-15-31-67(81)7)47-62(2)48-90(102)82-40-24-16-32-68(82)8)59-97-98-60-78(104-93(85-43-27-19-35-71(85)11)51-64(4)52-94(104)86-44-28-20-36-72(86)12)56-74-55-77(58-96(100(74)98)95(57-75)99(73)97)103-91(83-41-25-17-33-69(83)9)49-63(3)50-92(103)84-42-26-18-34-70(84)10/h21-60H,1-20H3;13-60H,1-12H3.

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[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene?

2,5,8,11-tetrakis[2,6-bis(2,6-dimethylphenyl)-4-methylphenyl]perylene;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene has a molecular weight of 2779.85 g/mol, XLogP of 61.35, 24 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;2,5,8,11-tetrakis[4-methyl-2,6-bis(2-methylphenyl)phenyl]perylene is sourced from PubChem (CID 163670589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).