tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate

C100H76N2O13 — CID 132838975

About tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate

tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate (PubChem CID 132838975) has the molecular formula C100H76N2O13 and a molecular weight of 1513.71 g/mol. Its IUPAC name is tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate
• PubChem CID: 132838975
• Molecular Formula: C100H76N2O13
• Molecular Weight: 1513.71 g/mol
• Exact Mass: 1512.53
• IUPAC Name: tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4ccc5c6c(cc(Oc7cc(C(=O)OCc8ccccc8)c8c(C(=O)OCc9ccccc9)ccc9c%10ccc(C(=O)OCc%11ccccc%11)c%11c(C(=O)OCc%12ccccc%12)ccc(c7c89)c%11%10)c(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C100H76N2O13/c1-53(2)61-31-21-32-62(54(3)4)91(61)101-93(103)71-41-35-65-67-36-42-73-84-77(96(106)102(95(73)105)92-63(55(5)6)33-22-34-64(92)56(7)8)47-79(87(89(67)84)69-39-43-72(94(101)104)83(71)81(65)69)115-80-48-78(100(110)114-52-60-29-19-12-20-30-60)86-76(99(109)113-51-59-27-17-11-18-28-59)45-38-68-66-37-44-74(97(107)111-49-57-23-13-9-14-24-57)85-75(46-40-70(82(66)85)88(80)90(68)86)98(108)112-50-58-25-15-10-16-26-58/h9-48,53-56H,49-52H2,1-8H3
• InChIKey: JKHIZKSKCYWOQU-UHFFFAOYSA-N
• XLogP: 23.10
• TPSA: 189.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.71
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate?

The IUPAC name of tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate (CID 132838975) is tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate?

The canonical SMILES for tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4ccc5c6c(cc(Oc7cc(C(=O)OCc8ccccc8)c8c(C(=O)OCc9ccccc9)ccc9c%10ccc(C(=O)OCc%11ccccc%11)c%11c(C(=O)OCc%12ccccc%12)ccc(c7c89)c%11%10)c(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate?

The InChIKey is JKHIZKSKCYWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H76N2O13/c1-53(2)61-31-21-32-62(54(3)4)91(61)101-93(103)71-41-35-65-67-36-42-73-84-77(96(106)102(95(73)105)92-63(55(5)6)33-22-34-64(92)56(7)8)47-79(87(89(67)84)69-39-43-72(94(101)104)83(71)81(65)69)115-80-48-78(100(110)114-52-60-29-19-12-20-30-60)86-76(99(109)113-51-59-27-17-11-18-28-59)45-38-68-66-37-44-74(97(107)111-49-57-23-13-9-14-24-57)85-75(46-40-70(82(66)85)88(80)90(68)86)98(108)112-50-58-25-15-10-16-26-58/h9-48,53-56H,49-52H2,1-8H3.

What are the key properties of tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate?

tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate has a molecular weight of 1513.71 g/mol, XLogP of 23.10, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 1-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-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-decaen-11-yl]oxy]perylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 132838975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).