11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone

C49H43BrN2O4 — CID 123781168

About 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone

11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone (PubChem CID 123781168) has the molecular formula C49H43BrN2O4 and a molecular weight of 803.80 g/mol. Its IUPAC name is 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone
• PubChem CID: 123781168
• Molecular Formula: C49H43BrN2O4
• Molecular Weight: 803.80 g/mol
• Exact Mass: 802.24
• IUPAC Name: 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone
• SMILES: Cc1cc2c3c(ccc4c5c(Br)cc6c7c(ccc(c1c34)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
• InChI: InChI=1S/C49H43BrN2O4/c1-22(2)27-12-10-13-28(23(3)4)44(27)51-46(53)33-19-17-32-41-37(50)21-36-40-34(18-16-31(43(40)41)38-26(9)20-35(48(51)55)39(33)42(32)38)47(54)52(49(36)56)45-29(24(5)6)14-11-15-30(45)25(7)8/h10-25H,1-9H3
• InChIKey: RKLRQKJYLANMIV-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.80
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	0
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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone?

The IUPAC name of 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone (CID 123781168) is 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone.

What is the SMILES notation for 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone?

The canonical SMILES for 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone is Cc1cc2c3c(ccc4c5c(Br)cc6c7c(ccc(c1c34)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.

What is the InChIKey of 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone?

The InChIKey is RKLRQKJYLANMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43BrN2O4/c1-22(2)27-12-10-13-28(23(3)4)44(27)51-46(53)33-19-17-32-41-37(50)21-36-40-34(18-16-31(43(40)41)38-26(9)20-35(48(51)55)39(33)42(32)38)47(54)52(49(36)56)45-29(24(5)6)14-11-15-30(45)25(7)8/h10-25H,1-9H3.

What are the key properties of 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone?

11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone has a molecular weight of 803.80 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-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-6,8,17,19-tetrone is sourced from PubChem (CID 123781168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).