11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one

C45H34B2N2O3 — CID 156863235

About 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one

11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one (PubChem CID 156863235) has the molecular formula C45H34B2N2O3 and a molecular weight of 672.40 g/mol. Its IUPAC name is 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one.

Molecular Properties

• Compound Name: 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
• PubChem CID: 156863235
• Molecular Formula: C45H34B2N2O3
• Molecular Weight: 672.40 g/mol
• Exact Mass: 672.28
• IUPAC Name: 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
• SMILES: Cc1cc(C)c(B2c3ccc4ccc5c6c4c3N(C(=O)N6c3c(oc4ccccc34)B5c3c(C)cc(C)cc3C)c3c2oc2ccccc32)c(C)c1
• InChI: InChI=1S/C45H34B2N2O3/c1-23-19-25(3)37(26(4)20-23)46-32-17-15-29-16-18-33-42-36(29)41(32)48(39-30-11-7-9-13-34(30)51-43(39)46)45(50)49(42)40-31-12-8-10-14-35(31)52-44(40)47(33)38-27(5)21-24(2)22-28(38)6/h7-22H,1-6H3
• InChIKey: DDDKBQHMPDSZOD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 49.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.40
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?

The IUPAC name of 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one (CID 156863235) is 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one.

What is the SMILES notation for 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?

The canonical SMILES for 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one is Cc1cc(C)c(B2c3ccc4ccc5c6c4c3N(C(=O)N6c3c(oc4ccccc34)B5c3c(C)cc(C)cc3C)c3c2oc2ccccc32)c(C)c1.

What is the InChIKey of 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?

The InChIKey is DDDKBQHMPDSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34B2N2O3/c1-23-19-25(3)37(26(4)20-23)46-32-17-15-29-16-18-33-42-36(29)41(32)48(39-30-11-7-9-13-34(30)51-43(39)46)45(50)49(42)40-31-12-8-10-14-35(31)52-44(40)47(33)38-27(5)21-24(2)22-28(38)6/h7-22H,1-6H3.

What are the key properties of 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?

11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one has a molecular weight of 672.40 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one is sourced from PubChem (CID 156863235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).