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

C60H37BrN6O6 — CID 161219906

IUPAC1-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
SMILESNc1c(Br)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1c(Nc1ccccc1)cc1[nH]c3c(cc(Nc4ccccc4)c4c(=O)c5ccccc5c(=O)c43)[nH]c12
InChIInChI=1S/C40H24N4O4.C20H13BrN2O2/c45-37-23-15-7-9-17-25(23)39(47)33-31(37)27(41-21-11-3-1-4-12-21)19-29-35(33)44-30-20-28(42-22-13-5-2-6-14-22)32-34(36(30)43-29)40(48)26-18-10-8-16-24(26)38(32)46;21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-20,41-44H;1-10,23H,22H2
InChIKeyUXJGJRKIICHGPN-UHFFFAOYSA-N
MW1017.90 g/mol
LogP12.18
Rot. Bonds6

About 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

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 (PubChem CID 161219906) has the molecular formula C60H37BrN6O6 and a molecular weight of 1017.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161219906
Molecular FormulaC60H37BrN6O6
Molecular Weight1017.90 g/mol
Exact Mass1016.20
IUPAC Name1-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
SMILESNc1c(Br)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1c(Nc1ccccc1)cc1[nH]c3c(cc(Nc4ccccc4)c4c(=O)c5ccccc5c(=O)c43)[nH]c12
InChIInChI=1S/C40H24N4O4.C20H13BrN2O2/c45-37-23-15-7-9-17-25(23)39(47)33-31(37)27(41-21-11-3-1-4-12-21)19-29-35(33)44-30-20-28(42-22-13-5-2-6-14-22)32-34(36(30)43-29)40(48)26-18-10-8-16-24(26)38(32)46;21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-20,41-44H;1-10,23H,22H2
InChIKeyUXJGJRKIICHGPN-UHFFFAOYSA-N
XLogP12.18
TPSA196.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.90
LogP ≤ 512.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
CID 158998141
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
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
CID 21195063
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
14,29-diamino-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
CID 22280983
N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
CID 23454436
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
6-amino-11-anilinotetracene-5,12-dione
CID 15531332
N-(5,8,14-trioxo-13H-naphtho[2,3-c]acridin-6-yl)benzamide
CID 20781477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Br)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.O=c1c2ccccc2c(=O)c2c1c(Nc1ccccc1)cc1[nH]c3c(cc(Nc4ccccc4)c4c(=O)c5ccccc5c(=O)c43)[nH]c12.
What is the InChIKey of 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?
The InChIKey is UXJGJRKIICHGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O4.C20H13BrN2O2/c45-37-23-15-7-9-17-25(23)39(47)33-31(37)27(41-21-11-3-1-4-12-21)19-29-35(33)44-30-20-28(42-22-13-5-2-6-14-22)32-34(36(30)43-29)40(48)26-18-10-8-16-24(26)38(32)46;21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h1-20,41-44H;1-10,23H,22H2.
What are the key properties of 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?
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 has a molecular weight of 1017.90 g/mol, XLogP of 12.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161219906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).