17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione

C74H58N4O6 — CID 174355022

About 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione

17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione (PubChem CID 174355022) has the molecular formula C74H58N4O6 and a molecular weight of 1099.30 g/mol. Its IUPAC name is 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione.

Molecular Properties

• Compound Name: 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione
• PubChem CID: 174355022
• Molecular Formula: C74H58N4O6
• Molecular Weight: 1099.30 g/mol
• Exact Mass: 1098.44
• IUPAC Name: 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione
• SMILES: Cc1cc2cc3c(cc2cc1CCc1cc2cc4c(cc2cc1C)-c1ccc2c5c(ccc-4c15)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C2=O)-c1ccc2c4c(ccc-3c14)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C2=O
• InChI: InChI=1S/C74H58N4O6/c1-35(2)57-29-47(75-33-79)30-58(36(3)4)69(57)77-71(81)53-17-13-49-61-25-43-21-39(9)41(23-45(43)27-63(61)51-15-19-55(73(77)83)67(53)65(49)51)11-12-42-24-46-28-64-52-16-20-56-68-54(18-14-50(66(52)68)62(64)26-44(46)22-40(42)10)72(82)78(74(56)84)70-59(37(5)6)31-48(76-34-80)32-60(70)38(7)8/h13-32,35-38H,11-12H2,1-10H3
• InChIKey: OEXFGYAOWVMAPY-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 133.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.30
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione?

The IUPAC name of 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione (CID 174355022) is 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione.

What is the SMILES notation for 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione?

The canonical SMILES for 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione is Cc1cc2cc3c(cc2cc1CCc1cc2cc4c(cc2cc1C)-c1ccc2c5c(ccc-4c15)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C2=O)-c1ccc2c4c(ccc-3c14)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C2=O.

What is the InChIKey of 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione?

The InChIKey is OEXFGYAOWVMAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4O6/c1-35(2)57-29-47(75-33-79)30-58(36(3)4)69(57)77-71(81)53-17-13-49-61-25-43-21-39(9)41(23-45(43)27-63(61)51-15-19-55(73(77)83)67(53)65(49)51)11-12-42-24-46-28-64-52-16-20-56-68-54(18-14-50(66(52)68)62(64)26-44(46)22-40(42)10)72(82)78(74(56)84)70-59(37(5)6)31-48(76-34-80)32-60(70)38(7)8/h13-32,35-38H,11-12H2,1-10H3.

What are the key properties of 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione?

17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione has a molecular weight of 1099.30 g/mol, XLogP of 18.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-6-[2-[17-[4-isocyanato-2,6-di(propan-2-yl)phenyl]-7-methyl-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-7-methyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaene-16,18-dione is sourced from PubChem (CID 174355022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).