7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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

C71H63N3O6S2 — CID 101440824

About 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 101440824) has the molecular formula C71H63N3O6S2 and a molecular weight of 1118.43 g/mol. Its IUPAC name is 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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: 101440824
• Molecular Formula: C71H63N3O6S2
• Molecular Weight: 1118.43 g/mol
• Exact Mass: 1117.42
• IUPAC Name: 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(N2C(=O)C(c3c(C)sc(-c4ccccc4)c3C)C(c3c(C)sc(-c4ccccc4)c3C)C2=O)cc1)C5=O
• InChI: InChI=1S/C71H63N3O6S2/c1-7-9-11-19-25-45(26-20-12-10-8-2)72-66(75)52-35-31-48-50-33-37-54-61-55(38-34-51(59(50)61)49-32-36-53(67(72)76)60(52)58(48)49)69(78)73(68(54)77)46-27-29-47(30-28-46)74-70(79)62(56-39(3)64(81-41(56)5)43-21-15-13-16-22-43)63(71(74)80)57-40(4)65(82-42(57)6)44-23-17-14-18-24-44/h13-18,21-24,27-38,45,62-63H,7-12,19-20,25-26H2,1-6H3
• InChIKey: RPPRNJMJRLEKKQ-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 112.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.43
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 101440824) is 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(N2C(=O)C(c3c(C)sc(-c4ccccc4)c3C)C(c3c(C)sc(-c4ccccc4)c3C)C2=O)cc1)C5=O.

What is the InChIKey of 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 RPPRNJMJRLEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H63N3O6S2/c1-7-9-11-19-25-45(26-20-12-10-8-2)72-66(75)52-35-31-48-50-33-37-54-61-55(38-34-51(59(50)61)49-32-36-53(67(72)76)60(52)58(48)49)69(78)73(68(54)77)46-27-29-47(30-28-46)74-70(79)62(56-39(3)64(81-41(56)5)43-21-15-13-16-22-43)63(71(74)80)57-40(4)65(82-42(57)6)44-23-17-14-18-24-44/h13-18,21-24,27-38,45,62-63H,7-12,19-20,25-26H2,1-6H3.

What are the key properties of 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 1118.43 g/mol, XLogP of 17.57, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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 101440824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).