1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione

C92H82N6O12 — CID 159616375

IUPAC1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione
SMILESCCCCc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(CCCC)cc2)C(=O)c2ccccc2C3=O)cc1.Cc1cc(C)cc(Oc2c(N)c3c(c(N)c2Oc2cc(C)cc(C)c2)C(=O)c2ccccc2C3=O)c1.Cc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C34H34N2O4.C30H26N2O4.C28H22N2O4/c1-3-5-9-21-13-17-23(18-14-21)39-33-29(35)27-28(32(38)26-12-8-7-11-25(26)31(27)37)30(36)34(33)40-24-19-15-22(16-20-24)10-6-4-2;1-15-9-16(2)12-19(11-15)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-13-17(3)10-18(4)14-20;1-15-7-11-17(12-8-15)33-27-23(29)21-22(26(32)20-6-4-3-5-19(20)25(21)31)24(30)28(27)34-18-13-9-16(2)10-14-18/h7-8,11-20H,3-6,9-10,35-36H2,1-2H3;5-14H,31-32H2,1-4H3;3-14H,29-30H2,1-2H3
InChIKeyMNIISNCWGKPYAG-UHFFFAOYSA-N
MW1463.70 g/mol
LogP20.17
Rot. Bonds18

About 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione

1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione (PubChem CID 159616375) has the molecular formula C92H82N6O12 and a molecular weight of 1463.70 g/mol. Its IUPAC name is 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione
PubChem CID159616375
Molecular FormulaC92H82N6O12
Molecular Weight1463.70 g/mol
Exact Mass1462.60
IUPAC Name1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione
SMILESCCCCc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(CCCC)cc2)C(=O)c2ccccc2C3=O)cc1.Cc1cc(C)cc(Oc2c(N)c3c(c(N)c2Oc2cc(C)cc(C)c2)C(=O)c2ccccc2C3=O)c1.Cc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C34H34N2O4.C30H26N2O4.C28H22N2O4/c1-3-5-9-21-13-17-23(18-14-21)39-33-29(35)27-28(32(38)26-12-8-7-11-25(26)31(27)37)30(36)34(33)40-24-19-15-22(16-20-24)10-6-4-2;1-15-9-16(2)12-19(11-15)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-13-17(3)10-18(4)14-20;1-15-7-11-17(12-8-15)33-27-23(29)21-22(26(32)20-6-4-3-5-19(20)25(21)31)24(30)28(27)34-18-13-9-16(2)10-14-18/h7-8,11-20H,3-6,9-10,35-36H2,1-2H3;5-14H,31-32H2,1-4H3;3-14H,29-30H2,1-2H3
InChIKeyMNIISNCWGKPYAG-UHFFFAOYSA-N
XLogP20.17
TPSA313.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.70
LogP ≤ 520.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione with MolForge

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Related Compounds

3-(4-butylphenoxy)-5-methylaniline
CID 112648538
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
CID 20693522
1-anilino-4-hydroxyanthracene-9,10-dione;1,4-bis(4-methylanilino)anthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;1,4-diamino-2,3-diphenoxyanthracene-9,10-dione;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
CID 160507430
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
2-(4-butylphenoxy)-3-chloroaniline
CID 115492204
5-(4-butylphenoxy)pyrazin-2-amine
CID 113322810
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
CID 102108583
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione (CID 159616375) is 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione is CCCCc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(CCCC)cc2)C(=O)c2ccccc2C3=O)cc1.Cc1cc(C)cc(Oc2c(N)c3c(c(N)c2Oc2cc(C)cc(C)c2)C(=O)c2ccccc2C3=O)c1.Cc1ccc(Oc2c(N)c3c(c(N)c2Oc2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione?
The InChIKey is MNIISNCWGKPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4.C30H26N2O4.C28H22N2O4/c1-3-5-9-21-13-17-23(18-14-21)39-33-29(35)27-28(32(38)26-12-8-7-11-25(26)31(27)37)30(36)34(33)40-24-19-15-22(16-20-24)10-6-4-2;1-15-9-16(2)12-19(11-15)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-13-17(3)10-18(4)14-20;1-15-7-11-17(12-8-15)33-27-23(29)21-22(26(32)20-6-4-3-5-19(20)25(21)31)24(30)28(27)34-18-13-9-16(2)10-14-18/h7-8,11-20H,3-6,9-10,35-36H2,1-2H3;5-14H,31-32H2,1-4H3;3-14H,29-30H2,1-2H3.
What are the key properties of 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione?
1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione has a molecular weight of 1463.70 g/mol, XLogP of 20.17, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 159616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).