7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C85H84N2O15S4 — CID 162477612

About 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 162477612) has the molecular formula C85H84N2O15S4 and a molecular weight of 1501.87 g/mol. Its IUPAC name is 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 162477612
• Molecular Formula: C85H84N2O15S4
• Molecular Weight: 1501.87 g/mol
• Exact Mass: 1500.48
• IUPAC Name: 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: C=S(=O)(CCCCCC)c1cccc(S(=O)(=O)CCCCCC)c1N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(S(=O)(=O)CCCCCC)cccc1S(=O)(=O)CCCCCC)C5=O
• InChI: InChI=1S/C85H84N2O15S4/c1-6-10-14-30-48-103(5,92)68-44-34-45-69(104(93,94)49-31-15-11-7-2)80(68)86-82(88)60-52-64(99-56-36-22-18-23-37-56)74-76-66(101-58-40-26-20-27-41-58)54-62-73-63(85(91)87(84(62)90)81-70(105(95,96)50-32-16-12-8-3)46-35-47-71(81)106(97,98)51-33-17-13-9-4)55-67(102-59-42-28-21-29-43-59)77(79(73)76)75-65(100-57-38-24-19-25-39-57)53-61(83(86)89)72(60)78(74)75/h18-29,34-47,52-55H,5-17,30-33,48-51H2,1-4H3
• InChIKey: ULVSMPIXUZYXFZ-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 231.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.87
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 162477612) is 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is C=S(=O)(CCCCCC)c1cccc(S(=O)(=O)CCCCCC)c1N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(S(=O)(=O)CCCCCC)cccc1S(=O)(=O)CCCCCC)C5=O.

What is the InChIKey of 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is ULVSMPIXUZYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H84N2O15S4/c1-6-10-14-30-48-103(5,92)68-44-34-45-69(104(93,94)49-31-15-11-7-2)80(68)86-82(88)60-52-64(99-56-36-22-18-23-37-56)74-76-66(101-58-40-26-20-27-41-58)54-62-73-63(85(91)87(84(62)90)81-70(105(95,96)50-32-16-12-8-3)46-35-47-71(81)106(97,98)51-33-17-13-9-4)55-67(102-59-42-28-21-29-43-59)77(79(73)76)75-65(100-57-38-24-19-25-39-57)53-61(83(86)89)72(60)78(74)75/h18-29,34-47,52-55H,5-17,30-33,48-51H2,1-4H3.

What are the key properties of 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1501.87 g/mol, XLogP of 20.23, 34 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2,6-bis(hexylsulfonyl)phenyl]-18-[2-(hexyl-methylidene-oxo-λ6-sulfanyl)-6-hexylsulfonylphenyl]-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162477612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).