1,8-bis(4-dodecylanilino)anthracene-9,10-dione

C50H66N2O2 — CID 5463778

IUPAC1,8-bis(4-dodecylanilino)anthracene-9,10-dione
SMILESCCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(CCCCCCCCCCCC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C50H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-39-31-35-41(36-32-39)51-45-29-23-27-43-47(45)50(54)48-44(49(43)53)28-24-30-46(48)52-42-37-33-40(34-38-42)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,51-52H,3-22,25-26H2,1-2H3
InChIKeyWKHIUPSBZPAKMQ-UHFFFAOYSA-N
MW727.09 g/mol
LogP14.88
Rot. Bonds26

About 1,8-bis(4-dodecylanilino)anthracene-9,10-dione

1,8-bis(4-dodecylanilino)anthracene-9,10-dione (PubChem CID 5463778) has the molecular formula C50H66N2O2 and a molecular weight of 727.09 g/mol. Its IUPAC name is 1,8-bis(4-dodecylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis(4-dodecylanilino)anthracene-9,10-dione
PubChem CID5463778
Molecular FormulaC50H66N2O2
Molecular Weight727.09 g/mol
Exact Mass726.51
IUPAC Name1,8-bis(4-dodecylanilino)anthracene-9,10-dione
SMILESCCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(CCCCCCCCCCCC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C50H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-39-31-35-41(36-32-39)51-45-29-23-27-43-47(45)50(54)48-44(49(43)53)28-24-30-46(48)52-42-37-33-40(34-38-42)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,51-52H,3-22,25-26H2,1-2H3
InChIKeyWKHIUPSBZPAKMQ-UHFFFAOYSA-N
XLogP14.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.09
LogP ≤ 514.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
2-(4-decylanilino)benzoic acid
CID 44539112
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
2,6-didecyl-N-(4-decylphenyl)aniline
CID 102438285
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
2-(4-decylanilino)isoindole-1,3-dione
CID 20696092
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-dodecylanilino)anthracene-9,10-dione?
The IUPAC name of 1,8-bis(4-dodecylanilino)anthracene-9,10-dione (CID 5463778) is 1,8-bis(4-dodecylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis(4-dodecylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,8-bis(4-dodecylanilino)anthracene-9,10-dione is CCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(CCCCCCCCCCCC)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis(4-dodecylanilino)anthracene-9,10-dione?
The InChIKey is WKHIUPSBZPAKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-39-31-35-41(36-32-39)51-45-29-23-27-43-47(45)50(54)48-44(49(43)53)28-24-30-46(48)52-42-37-33-40(34-38-42)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,51-52H,3-22,25-26H2,1-2H3.
What are the key properties of 1,8-bis(4-dodecylanilino)anthracene-9,10-dione?
1,8-bis(4-dodecylanilino)anthracene-9,10-dione has a molecular weight of 727.09 g/mol, XLogP of 14.88, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-dodecylanilino)anthracene-9,10-dione is sourced from PubChem (CID 5463778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).