11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

C42H30Br2N2O4 — CID 134334262

About 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione

11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (PubChem CID 134334262) has the molecular formula C42H30Br2N2O4 and a molecular weight of 786.52 g/mol. Its IUPAC name is 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.

Molecular Properties

• Compound Name: 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
• PubChem CID: 134334262
• Molecular Formula: C42H30Br2N2O4
• Molecular Weight: 786.52 g/mol
• Exact Mass: 784.06
• IUPAC Name: 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione
• SMILES: Cc1ccc(C(C)N2C(=O)c3ccc4c5c(Br)cc6c7c(ccc(c8c(Br)cc(c3c48)C2=O)c75)C(=O)N(C(C)c2ccc(C)cc2)C6O)cc1
• InChI: InChI=1S/C42H30Br2N2O4/c1-19-5-9-23(10-6-19)21(3)45-39(47)27-15-13-25-36-32(44)18-30-34-28(40(48)46(42(30)50)22(4)24-11-7-20(2)8-12-24)16-14-26(38(34)36)35-31(43)17-29(41(45)49)33(27)37(25)35/h5-18,21-22,41,49H,1-4H3
• InChIKey: FLGJHIJLMTYPPM-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.52
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?

The IUPAC name of 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione (CID 134334262) is 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione.

What is the SMILES notation for 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?

The canonical SMILES for 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is Cc1ccc(C(C)N2C(=O)c3ccc4c5c(Br)cc6c7c(ccc(c8c(Br)cc(c3c48)C2=O)c75)C(=O)N(C(C)c2ccc(C)cc2)C6O)cc1.

What is the InChIKey of 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?

The InChIKey is FLGJHIJLMTYPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Br2N2O4/c1-19-5-9-23(10-6-19)21(3)45-39(47)27-15-13-25-36-32(44)18-30-34-28(40(48)46(42(30)50)22(4)24-11-7-20(2)8-12-24)16-14-26(38(34)36)35-31(43)17-29(41(45)49)33(27)37(25)35/h5-18,21-22,41,49H,1-4H3.

What are the key properties of 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione?

11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione has a molecular weight of 786.52 g/mol, XLogP of 10.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,22-dibromo-19-hydroxy-7,18-bis[1-(4-methylphenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17-trione is sourced from PubChem (CID 134334262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).