1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione

C101H73N7O11 — CID 159036236

IUPAC1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1.Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12
InChIInChI=1S/C32H30N2O2.C28H14N2O4.C21H15NO3.C20H14N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36;31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32;1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25;21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h7-16,33-34H,1-6H3;1-12,29-30H;2-11,22-23H,1H3;1-11,22H,21H2
InChIKeyJVMJXNNCCLRRSM-UHFFFAOYSA-N
MW1560.73 g/mol
LogP19.95
Rot. Bonds8

About 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione

1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione (PubChem CID 159036236) has the molecular formula C101H73N7O11 and a molecular weight of 1560.73 g/mol. Its IUPAC name is 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
PubChem CID159036236
Molecular FormulaC101H73N7O11
Molecular Weight1560.73 g/mol
Exact Mass1559.54
IUPAC Name1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
SMILESCc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1.Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12
InChIInChI=1S/C32H30N2O2.C28H14N2O4.C21H15NO3.C20H14N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36;31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32;1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25;21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h7-16,33-34H,1-6H3;1-12,29-30H;2-11,22-23H,1H3;1-11,22H,21H2
InChIKeyJVMJXNNCCLRRSM-UHFFFAOYSA-N
XLogP19.95
TPSA296.65 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.73
LogP ≤ 519.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione with MolForge

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Related Compounds

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
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1-amino-4-anilino-2-bromoanthracene-9,10-dione;14,29-dianilino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
CID 161219906
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
CID 157497888
CID 157497888
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
1-amino-4-(naphthalen-2-ylamino)anthracene-9,10-dione
CID 13162753
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
CID 13288715

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione (CID 159036236) is 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione is Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1.Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12.
What is the InChIKey of 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The InChIKey is JVMJXNNCCLRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2.C28H14N2O4.C21H15NO3.C20H14N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36;31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32;1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25;21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h7-16,33-34H,1-6H3;1-12,29-30H;2-11,22-23H,1H3;1-11,22H,21H2.
What are the key properties of 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione has a molecular weight of 1560.73 g/mol, XLogP of 19.95, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilinoanthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 159036236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).