11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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

C54H56BrN3O4 — CID 90837031

About 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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 90837031) has the molecular formula C54H56BrN3O4 and a molecular weight of 890.96 g/mol. Its IUPAC name is 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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: 90837031
• Molecular Formula: C54H56BrN3O4
• Molecular Weight: 890.96 g/mol
• Exact Mass: 889.35
• IUPAC Name: 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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: CC(C)c1cccc(C(C)C)c1N1Cc2cc(NCCCCCCO)c3c4ccc5c6c(cc(Br)c(c7ccc(c2c73)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C54H56BrN3O4/c1-28(2)33-15-13-16-34(29(3)4)50(33)57-27-32-25-43(56-23-11-9-10-12-24-59)47-38-20-22-40-45-41(26-42(55)46(49(38)45)37-19-21-39(52(57)60)44(32)48(37)47)54(62)58(53(40)61)51-35(30(5)6)17-14-18-36(51)31(7)8/h13-22,25-26,28-31,56,59H,9-12,23-24,27H2,1-8H3
• InChIKey: RVAMJVVKFOBAGA-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.96
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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 90837031) is 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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 CC(C)c1cccc(C(C)C)c1N1Cc2cc(NCCCCCCO)c3c4ccc5c6c(cc(Br)c(c7ccc(c2c73)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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 RVAMJVVKFOBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56BrN3O4/c1-28(2)33-15-13-16-34(29(3)4)50(33)57-27-32-25-43(56-23-11-9-10-12-24-59)47-38-20-22-40-45-41(26-42(55)46(49(38)45)37-19-21-39(52(57)60)44(32)48(37)47)54(62)58(53(40)61)51-35(30(5)6)17-14-18-36(51)31(7)8/h13-22,25-26,28-31,56,59H,9-12,23-24,27H2,1-8H3.

What are the key properties of 11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-(6-hydroxyhexylamino)-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 890.96 g/mol, XLogP of 13.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 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-(6-hydroxyhexylamino)-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 90837031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).