7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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

C88H86N6O4S5 — CID 58876466

IUPAC7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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
SMILESCCCCCCCCCCCCn1c(-c2ccc(CCCN3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)s2)ccc1-c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)n4CCCCCCCCCCCC)s3)c3nsnc23)s1
InChIInChI=1S/C88H86N6O4S5/c1-4-6-8-10-12-14-16-18-20-25-53-92-68(75-46-31-57(99-75)30-27-55-94-87(97)66-40-34-60-58-32-38-64-81-65(86(96)91(3)85(64)95)39-33-59(79(58)81)61-35-41-67(88(94)98)82(66)80(60)61)42-43-70(92)77-51-48-73(101-77)62-36-37-63(84-83(62)89-103-90-84)74-49-52-78(102-74)71-45-44-69(76-50-47-72(100-76)56-28-23-22-24-29-56)93(71)54-26-21-19-17-15-13-11-9-7-5-2/h22-24,28-29,31-52H,4-21,25-27,30,53-55H2,1-3H3
InChIKeyZTMFIBMMLJVPNL-UHFFFAOYSA-N
MW1452.03 g/mol
LogP25.56
Rot. Bonds33

About 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 58876466) has the molecular formula C88H86N6O4S5 and a molecular weight of 1452.03 g/mol. Its IUPAC name is 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 Name7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 CID58876466
Molecular FormulaC88H86N6O4S5
Molecular Weight1452.03 g/mol
Exact Mass1450.53
IUPAC Name7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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
SMILESCCCCCCCCCCCCn1c(-c2ccc(CCCN3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)s2)ccc1-c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)n4CCCCCCCCCCCC)s3)c3nsnc23)s1
InChIInChI=1S/C88H86N6O4S5/c1-4-6-8-10-12-14-16-18-20-25-53-92-68(75-46-31-57(99-75)30-27-55-94-87(97)66-40-34-60-58-32-38-64-81-65(86(96)91(3)85(64)95)39-33-59(79(58)81)61-35-41-67(88(94)98)82(66)80(60)61)42-43-70(92)77-51-48-73(101-77)62-36-37-63(84-83(62)89-103-90-84)74-49-52-78(102-74)71-45-44-69(76-50-47-72(100-76)56-28-23-22-24-29-56)93(71)54-26-21-19-17-15-13-11-9-7-5-2/h22-24,28-29,31-52H,4-21,25-27,30,53-55H2,1-3H3
InChIKeyZTMFIBMMLJVPNL-UHFFFAOYSA-N
XLogP25.56
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.03
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 58876466) is 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 CCCCCCCCCCCCn1c(-c2ccc(CCCN3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)s2)ccc1-c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)n4CCCCCCCCCCCC)s3)c3nsnc23)s1.
What is the InChIKey of 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 ZTMFIBMMLJVPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H86N6O4S5/c1-4-6-8-10-12-14-16-18-20-25-53-92-68(75-46-31-57(99-75)30-27-55-94-87(97)66-40-34-60-58-32-38-64-81-65(86(96)91(3)85(64)95)39-33-59(79(58)81)61-35-41-67(88(94)98)82(66)80(60)61)42-43-70(92)77-51-48-73(101-77)62-36-37-63(84-83(62)89-103-90-84)74-49-52-78(102-74)71-45-44-69(76-50-47-72(100-76)56-28-23-22-24-29-56)93(71)54-26-21-19-17-15-13-11-9-7-5-2/h22-24,28-29,31-52H,4-21,25-27,30,53-55H2,1-3H3.
What are the key properties of 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 1452.03 g/mol, XLogP of 25.56, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-[1-dodecyl-5-[5-[4-[5-[1-dodecyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]propyl]-18-methyl-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 58876466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).