7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C67H77Br2N3O4 — CID 102417145

About 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102417145) has the molecular formula C67H77Br2N3O4 and a molecular weight of 1148.18 g/mol. Its IUPAC name is 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 102417145
• Molecular Formula: C67H77Br2N3O4
• Molecular Weight: 1148.18 g/mol
• Exact Mass: 1145.43
• IUPAC Name: 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCCCCC(CCCCCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCCn1c2cc(Br)c(C)cc2c2cc(C)c(Br)cc21)C5=O
• InChI: InChI=1S/C67H77Br2N3O4/c1-5-7-9-11-13-15-17-19-23-27-45(28-24-20-18-16-14-12-10-8-6-2)72-66(75)52-35-31-48-46-29-33-50-62-51(34-30-47(60(46)62)49-32-36-53(67(72)76)63(52)61(48)49)65(74)71(64(50)73)38-26-22-21-25-37-70-58-41-56(68)43(3)39-54(58)55-40-44(4)57(69)42-59(55)70/h29-36,39-42,45H,5-28,37-38H2,1-4H3
• InChIKey: FCKSHGLJUIJRPO-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 79.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.18
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	0
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 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102417145) is 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCCCCC(CCCCCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCCn1c2cc(Br)c(C)cc2c2cc(C)c(Br)cc21)C5=O.

What is the InChIKey of 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is FCKSHGLJUIJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H77Br2N3O4/c1-5-7-9-11-13-15-17-19-23-27-45(28-24-20-18-16-14-12-10-8-6-2)72-66(75)52-35-31-48-46-29-33-50-62-51(34-30-47(60(46)62)49-32-36-53(67(72)76)63(52)61(48)49)65(74)71(64(50)73)38-26-22-21-25-37-70-58-41-56(68)43(3)39-54(58)55-40-44(4)57(69)42-59(55)70/h29-36,39-42,45H,5-28,37-38H2,1-4H3.

What are the key properties of 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1148.18 g/mol, XLogP of 19.65, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102417145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).