[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide

C115H80Br10N8O20 — CID 157093626

About [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide

[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide (PubChem CID 157093626) has the molecular formula C115H80Br10N8O20 and a molecular weight of 2692.98 g/mol. Its IUPAC name is [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide
• PubChem CID: 157093626
• Molecular Formula: C115H80Br10N8O20
• Molecular Weight: 2692.98 g/mol
• Exact Mass: 2681.73
• IUPAC Name: [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide
• SMILES: C.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c([NH2+]C3=CC=C(O)C4C(=O)c5ccccc5C(=O)C34)c(Br)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C57H38Br4N4O10.C57H36Br4N4O10.CH4.2BrH/c2*58-38-21-32(22-39(59)50(38)64-42-17-19-44(66)48-46(42)52(68)34-5-1-3-7-36(34)54(48)70)30-13-9-28(10-14-30)25-74-56(72)62-27-63-57(73)75-26-29-11-15-31(16-12-29)33-23-40(60)51(41(61)24-33)65-43-18-20-45(67)49-47(43)53(69)35-6-2-4-8-37(35)55(49)71;;;/h1-24,46,48,64-67H,25-27H2,(H,62,72)(H,63,73);1-24,64-67H,25-27H2,(H,62,72)(H,63,73);1H4;2*1H
• InChIKey: YQXUFJBUCAHECZ-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 428.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2692.98
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide?

The IUPAC name of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide (CID 157093626) is [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide.

What is the SMILES notation for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide?

The canonical SMILES for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide is C.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1.O=C(NCNC(=O)OCc1ccc(-c2cc(Br)c([NH2+]c3ccc(O)c4c3C(=O)c3ccccc3C4=O)c(Br)c2)cc1)OCc1ccc(-c2cc(Br)c([NH2+]C3=CC=C(O)C4C(=O)c5ccccc5C(=O)C34)c(Br)c2)cc1.[Br-].[Br-].

What is the InChIKey of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide?

The InChIKey is YQXUFJBUCAHECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38Br4N4O10.C57H36Br4N4O10.CH4.2BrH/c2*58-38-21-32(22-39(59)50(38)64-42-17-19-44(66)48-46(42)52(68)34-5-1-3-7-36(34)54(48)70)30-13-9-28(10-14-30)25-74-56(72)62-27-63-57(73)75-26-29-11-15-31(16-12-29)33-23-40(60)51(41(61)24-33)65-43-18-20-45(67)49-47(43)53(69)35-6-2-4-8-37(35)55(49)71;;;/h1-24,46,48,64-67H,25-27H2,(H,62,72)(H,63,73);1-24,64-67H,25-27H2,(H,62,72)(H,63,73);1H4;2*1H.

What are the key properties of [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide?

[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide has a molecular weight of 2692.98 g/mol, XLogP of 19.31, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;methane;dibromide is sourced from PubChem (CID 157093626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).