1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate

C47H34Br4N4O10 — CID 23526009

About 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate

1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate (PubChem CID 23526009) has the molecular formula C47H34Br4N4O10 and a molecular weight of 1134.42 g/mol. Its IUPAC name is 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate.

Molecular Properties

• Compound Name: 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate
• PubChem CID: 23526009
• Molecular Formula: C47H34Br4N4O10
• Molecular Weight: 1134.42 g/mol
• Exact Mass: 1129.90
• IUPAC Name: 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate
• SMILES: CC(OC(=O)NCNC(=O)OC(C)c1cc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br)c1cc(NC2=CC=C(O)C3C(=O)c4ccccc4C(=O)C23)c(Br)cc1Br
• InChI: InChI=1S/C47H34Br4N4O10/c1-20(26-15-34(30(50)17-28(26)48)54-32-11-13-36(56)40-38(32)42(58)22-7-3-5-9-24(22)44(40)60)64-46(62)52-19-53-47(63)65-21(2)27-16-35(31(51)18-29(27)49)55-33-12-14-37(57)41-39(33)43(59)23-8-4-6-10-25(23)45(41)61/h3-18,20-21,38,40,54-57H,19H2,1-2H3,(H,52,62)(H,53,63)
• InChIKey: JIZCKUTVGCVFNO-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 209.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.42
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate?

The IUPAC name of 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate (CID 23526009) is 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate.

What is the SMILES notation for 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate?

The canonical SMILES for 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate is CC(OC(=O)NCNC(=O)OC(C)c1cc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)cc1Br)c1cc(NC2=CC=C(O)C3C(=O)c4ccccc4C(=O)C23)c(Br)cc1Br.

What is the InChIKey of 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate?

The InChIKey is JIZCKUTVGCVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34Br4N4O10/c1-20(26-15-34(30(50)17-28(26)48)54-32-11-13-36(56)40-38(32)42(58)22-7-3-5-9-24(22)44(40)60)64-46(62)52-19-53-47(63)65-21(2)27-16-35(31(51)18-29(27)49)55-33-12-14-37(57)41-39(33)43(59)23-8-4-6-10-25(23)45(41)61/h3-18,20-21,38,40,54-57H,19H2,1-2H3,(H,52,62)(H,53,63).

What are the key properties of 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate?

1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate has a molecular weight of 1134.42 g/mol, XLogP of 11.26, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[1-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 23526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).