2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione

C72H70N2O8S4 — CID 101232721

About 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione

2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione (PubChem CID 101232721) has the molecular formula C72H70N2O8S4 and a molecular weight of 1219.63 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione
• PubChem CID: 101232721
• Molecular Formula: C72H70N2O8S4
• Molecular Weight: 1219.63 g/mol
• Exact Mass: 1218.40
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc2c(OCc3ccccc3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)S2
• InChI: InChI=1S/C72H70N2O8S4/c1-69(2,3)45-31-53-61(79-39-43-23-15-13-16-24-43)54(32-45)84-58-36-48(72(10,11)12)38-60(64(58)82-42-74-67(77)51-29-21-22-30-52(51)68(74)78)86-56-34-46(70(4,5)6)33-55(62(56)80-40-44-25-17-14-18-26-44)85-59-37-47(71(7,8)9)35-57(83-53)63(59)81-41-73-65(75)49-27-19-20-28-50(49)66(73)76/h13-38H,39-42H2,1-12H3
• InChIKey: PUMMXRAAXSJELJ-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 111.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.63
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione (CID 101232721) is 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(OCc3ccccc3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)S2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione?

The InChIKey is PUMMXRAAXSJELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70N2O8S4/c1-69(2,3)45-31-53-61(79-39-43-23-15-13-16-24-43)54(32-45)84-58-36-48(72(10,11)12)38-60(64(58)82-42-74-67(77)51-29-21-22-30-52(51)68(74)78)86-56-34-46(70(4,5)6)33-55(62(56)80-40-44-25-17-14-18-26-44)85-59-37-47(71(7,8)9)35-57(83-53)63(59)81-41-73-65(75)49-27-19-20-28-50(49)66(73)76/h13-38H,39-42H2,1-12H3.

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione?

2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione has a molecular weight of 1219.63 g/mol, XLogP of 18.22, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxymethyl]isoindole-1,3-dione is sourced from PubChem (CID 101232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).