5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene

C199H138O — CID 159346659

About 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene

5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene (PubChem CID 159346659) has the molecular formula C199H138O and a molecular weight of 2545.29 g/mol. Its IUPAC name is 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

• Compound Name: 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
• PubChem CID: 159346659
• Molecular Formula: C199H138O
• Molecular Weight: 2545.29 g/mol
• Exact Mass: 2543.07
• IUPAC Name: 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
• SMILES: COc1ccc(C(C)(C)C)cc1-c1cc(-c2ccccc2C)c(-c2cccc(-c3c4ccccc4c(-c4cc5cc6ccccc6cc5c5ccccc45)c4ccccc34)c2)c(-c2ccccc2C)c1.c1ccc(-c2cc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)c(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5c(-c7ccccc7)c7ccccc7cc56)c5ccccc45)c3)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C69H54O.C68H44.C62H40/c1-43-20-7-11-26-52(43)62-40-50(61-42-51(69(3,4)5)34-35-65(61)70-6)41-63(53-27-12-8-21-44(53)2)67(62)48-25-19-24-47(37-48)66-56-30-15-17-32-58(56)68(59-33-18-16-31-57(59)66)64-39-49-36-45-22-9-10-23-46(45)38-60(49)54-28-13-14-29-55(54)64;1-5-21-45(22-6-1)52-43-62(46-23-7-2-8-24-46)67(63(44-52)47-25-9-3-10-26-47)51-31-19-30-50(41-51)66-57-33-15-17-35-59(57)68(60-36-18-16-34-58(60)66)56-38-20-37-54-55(56)39-40-61-64(54)42-49-29-13-14-32-53(49)65(61)48-27-11-4-12-28-48;1-4-18-41(19-5-1)58-39-49(40-59(42-20-6-2-7-21-42)60(58)43-22-8-3-9-23-43)45-26-16-27-48(37-45)61-53-28-12-14-30-55(53)62(56-31-15-13-29-54(56)61)52-33-17-32-50-51(52)35-34-47-36-44-24-10-11-25-46(44)38-57(47)50/h7-42H,1-6H3;1-44H;1-40H
• InChIKey: LGUSJSXKFRINPA-UHFFFAOYSA-N
• XLogP: 55.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2545.29
LogP ≤ 5	55.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene?

The IUPAC name of 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene (CID 159346659) is 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene.

What is the SMILES notation for 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene?

The canonical SMILES for 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene is COc1ccc(C(C)(C)C)cc1-c1cc(-c2ccccc2C)c(-c2cccc(-c3c4ccccc4c(-c4cc5cc6ccccc6cc5c5ccccc45)c4ccccc34)c2)c(-c2ccccc2C)c1.c1ccc(-c2cc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)c(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5c(-c7ccccc7)c7ccccc7cc56)c5ccccc45)c3)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene?

The InChIKey is LGUSJSXKFRINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54O.C68H44.C62H40/c1-43-20-7-11-26-52(43)62-40-50(61-42-51(69(3,4)5)34-35-65(61)70-6)41-63(53-27-12-8-21-44(53)2)67(62)48-25-19-24-47(37-48)66-56-30-15-17-32-58(56)68(59-33-18-16-31-57(59)66)64-39-49-36-45-22-9-10-23-46(45)38-60(49)54-28-13-14-29-55(54)64;1-5-21-45(22-6-1)52-43-62(46-23-7-2-8-24-46)67(63(44-52)47-25-9-3-10-26-47)51-31-19-30-50(41-51)66-57-33-15-17-35-59(57)68(60-36-18-16-34-58(60)66)56-38-20-37-54-55(56)39-40-61-64(54)42-49-29-13-14-32-53(49)65(61)48-27-11-4-12-28-48;1-4-18-41(19-5-1)58-39-49(40-59(42-20-6-2-7-21-42)60(58)43-22-8-3-9-23-43)45-26-16-27-48(37-45)61-53-28-12-14-30-55(53)62(56-31-15-13-29-54(56)61)52-33-17-32-50-51(52)35-34-47-36-44-24-10-11-25-46(44)38-57(47)50/h7-42H,1-6H3;1-44H;1-40H.

What are the key properties of 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene?

5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene has a molecular weight of 2545.29 g/mol, XLogP of 55.95, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[3-[4-(5-tert-butyl-2-methoxyphenyl)-2,6-bis(2-methylphenyl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene;7-phenyl-4-[10-[3-(2,4,6-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 159346659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).