2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine

C64H80N2O2 — CID 59372339

IUPAC2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
SMILESCCCCCCCCOc1ccc(N(c2ccc(C)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(OCCCCCCCC)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C64H80N2O2/c1-11-13-15-17-19-21-43-67-55-37-33-53(34-38-55)65(51-29-23-47(3)24-30-51)61-57-41-27-50(64(8,9)10)46-60(57)62(58-42-28-49(45-59(58)61)63(5,6)7)66(52-31-25-48(4)26-32-52)54-35-39-56(40-36-54)68-44-22-20-18-16-14-12-2/h23-42,45-46H,11-22,43-44H2,1-10H3
InChIKeyVSJFYWWWHXGBOP-UHFFFAOYSA-N
MW909.36 g/mol
LogP19.62
Rot. Bonds22

About 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine

2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine (PubChem CID 59372339) has the molecular formula C64H80N2O2 and a molecular weight of 909.36 g/mol. Its IUPAC name is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
PubChem CID59372339
Molecular FormulaC64H80N2O2
Molecular Weight909.36 g/mol
Exact Mass908.62
IUPAC Name2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
SMILESCCCCCCCCOc1ccc(N(c2ccc(C)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(OCCCCCCCC)cc3)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C64H80N2O2/c1-11-13-15-17-19-21-43-67-55-37-33-53(34-38-55)65(51-29-23-47(3)24-30-51)61-57-41-27-50(64(8,9)10)46-60(57)62(58-42-28-49(45-59(58)61)63(5,6)7)66(52-31-25-48(4)26-32-52)54-35-39-56(40-36-54)68-44-22-20-18-16-14-12-2/h23-42,45-46H,11-22,43-44H2,1-10H3
InChIKeyVSJFYWWWHXGBOP-UHFFFAOYSA-N
XLogP19.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.36
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
N-(4-hexoxyphenyl)-2-methyl-N-(4-methylphenyl)pyridin-4-amine
CID 118346858
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59372230
2,7-dimethyl-9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
CID 59372269
2-tert-butyl-10-[3-tert-butyl-10-(4-methyl-N-(4-propan-2-ylphenyl)anilino)anthracen-9-yl]-N-(4-methylphenyl)-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 59133298
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine?
The IUPAC name of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine (CID 59372339) is 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine?
The canonical SMILES for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine is CCCCCCCCOc1ccc(N(c2ccc(C)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C)cc3)c3ccc(OCCCCCCCC)cc3)c3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine?
The InChIKey is VSJFYWWWHXGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N2O2/c1-11-13-15-17-19-21-43-67-55-37-33-53(34-38-55)65(51-29-23-47(3)24-30-51)61-57-41-27-50(64(8,9)10)46-60(57)62(58-42-28-49(45-59(58)61)63(5,6)7)66(52-31-25-48(4)26-32-52)54-35-39-56(40-36-54)68-44-22-20-18-16-14-12-2/h23-42,45-46H,11-22,43-44H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine?
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine has a molecular weight of 909.36 g/mol, XLogP of 19.62, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59372339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).