10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine

C104H124N2 — CID 169278488

IUPAC10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine
SMILESCC(C)(C)c1cc(N(c2cc(C3CC4CCC3C4)cc(C3CC4CCC3C4)c2)c2c3ccccc3c(-c3c4ccccc4c(N(c4cc(C5CC6CCC5C6)cc(C5CC6CCC5C6)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c3cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C104H124N2/c1-99(2,3)73-36-38-88-93(59-73)96(84-24-20-21-25-86(84)97(88)105(81-55-75(101(7,8)9)53-76(56-81)102(10,11)12)79-49-69(89-43-61-27-31-65(89)39-61)47-70(50-79)90-44-62-28-32-66(90)40-62)95-83-23-19-22-26-87(83)98(94-60-74(100(4,5)6)35-37-85(94)95)106(82-57-77(103(13,14)15)54-78(58-82)104(16,17)18)80-51-71(91-45-63-29-33-67(91)41-63)48-72(52-80)92-46-64-30-34-68(92)42-64/h19-26,35-38,47-68,89-92H,27-34,39-46H2,1-18H3
InChIKeyJGYQOMCFBHLKEX-UHFFFAOYSA-N
MW1402.15 g/mol
LogP30.31
Rot. Bonds11

About 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine

10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine (PubChem CID 169278488) has the molecular formula C104H124N2 and a molecular weight of 1402.15 g/mol. Its IUPAC name is 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine.

Molecular Properties

Compound Name10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine
PubChem CID169278488
Molecular FormulaC104H124N2
Molecular Weight1402.15 g/mol
Exact Mass1400.98
IUPAC Name10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine
SMILESCC(C)(C)c1cc(N(c2cc(C3CC4CCC3C4)cc(C3CC4CCC3C4)c2)c2c3ccccc3c(-c3c4ccccc4c(N(c4cc(C5CC6CCC5C6)cc(C5CC6CCC5C6)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c3cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C104H124N2/c1-99(2,3)73-36-38-88-93(59-73)96(84-24-20-21-25-86(84)97(88)105(81-55-75(101(7,8)9)53-76(56-81)102(10,11)12)79-49-69(89-43-61-27-31-65(89)39-61)47-70(50-79)90-44-62-28-32-66(90)40-62)95-83-23-19-22-26-87(83)98(94-60-74(100(4,5)6)35-37-85(94)95)106(82-57-77(103(13,14)15)54-78(58-82)104(16,17)18)80-51-71(91-45-63-29-33-67(91)41-63)48-72(52-80)92-46-64-30-34-68(92)42-64/h19-26,35-38,47-68,89-92H,27-34,39-46H2,1-18H3
InChIKeyJGYQOMCFBHLKEX-UHFFFAOYSA-N
XLogP30.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.15
LogP ≤ 530.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine?
The IUPAC name of 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine (CID 169278488) is 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine.
What is the SMILES notation for 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine?
The canonical SMILES for 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine is CC(C)(C)c1cc(N(c2cc(C3CC4CCC3C4)cc(C3CC4CCC3C4)c2)c2c3ccccc3c(-c3c4ccccc4c(N(c4cc(C5CC6CCC5C6)cc(C5CC6CCC5C6)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c3cc(C(C)(C)C)ccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine?
The InChIKey is JGYQOMCFBHLKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H124N2/c1-99(2,3)73-36-38-88-93(59-73)96(84-24-20-21-25-86(84)97(88)105(81-55-75(101(7,8)9)53-76(56-81)102(10,11)12)79-49-69(89-43-61-27-31-65(89)39-61)47-70(50-79)90-44-62-28-32-66(90)40-62)95-83-23-19-22-26-87(83)98(94-60-74(100(4,5)6)35-37-85(94)95)106(82-57-77(103(13,14)15)54-78(58-82)104(16,17)18)80-51-71(91-45-63-29-33-67(91)41-63)48-72(52-80)92-46-64-30-34-68(92)42-64/h19-26,35-38,47-68,89-92H,27-34,39-46H2,1-18H3.
What are the key properties of 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine?
10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine has a molecular weight of 1402.15 g/mol, XLogP of 30.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-[3,5-bis(2-bicyclo[2.2.1]heptanyl)-N-(3,5-ditert-butylphenyl)anilino]-2-tert-butylanthracen-9-yl]-N-[3,5-bis(2-bicyclo[2.2.1]heptanyl)phenyl]-2-tert-butyl-N-(3,5-ditert-butylphenyl)anthracen-9-amine is sourced from PubChem (CID 169278488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).