7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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

C76H49N3O4 — CID 140618355

About 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 140618355) has the molecular formula C76H49N3O4 and a molecular weight of 1068.24 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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: 140618355
• Molecular Formula: C76H49N3O4
• Molecular Weight: 1068.24 g/mol
• Exact Mass: 1067.37
• IUPAC Name: 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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: Cc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3(c4ccc(-c6cccc(-c7ccccn7)c6)cc4)c4ccccc4-c4ccccc43)cc2)cc1C)C5=O
• InChI: InChI=1S/C76H49N3O4/c1-42-13-11-14-43(2)70(42)78-72(80)59-34-30-55-57-32-36-61-69-62(37-33-58(67(57)69)56-31-35-60(73(78)81)68(59)66(55)56)75(83)79(74(61)82)71-44(3)39-50(40-45(71)4)47-24-28-52(29-25-47)76(63-19-7-5-17-53(63)54-18-6-8-20-64(54)76)51-26-22-46(23-27-51)48-15-12-16-49(41-48)65-21-9-10-38-77-65/h5-41H,1-4H3
• InChIKey: LFSPDAUBGLTDJL-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.24
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 140618355) is 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 Cc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3(c4ccc(-c6cccc(-c7ccccn7)c6)cc4)c4ccccc4-c4ccccc43)cc2)cc1C)C5=O.

What is the InChIKey of 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 LFSPDAUBGLTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N3O4/c1-42-13-11-14-43(2)70(42)78-72(80)59-34-30-55-57-32-36-61-69-62(37-33-58(67(57)69)56-31-35-60(73(78)81)68(59)66(55)56)75(83)79(74(61)82)71-44(3)39-50(40-45(71)4)47-24-28-52(29-25-47)76(63-19-7-5-17-53(63)54-18-6-8-20-64(54)76)51-26-22-46(23-27-51)48-15-12-16-49(41-48)65-21-9-10-38-77-65/h5-41H,1-4H3.

What are the key properties of 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 1068.24 g/mol, XLogP of 17.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-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 140618355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).