18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene

C36H28BNO3 — CID 163952083

About 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene

18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene (PubChem CID 163952083) has the molecular formula C36H28BNO3 and a molecular weight of 533.44 g/mol. Its IUPAC name is 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene
• PubChem CID: 163952083
• Molecular Formula: C36H28BNO3
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.22
• IUPAC Name: 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene
• SMILES: CC1(C)OB(c2cc3oc4cccc5c4c3c(c2)c2cccc3c4cc(-c6ccccc6)ccc4n5c23)OC1(C)C
• InChI: InChI=1S/C36H28BNO3/c1-35(2)36(3,4)41-37(40-35)23-19-27-25-13-8-12-24-26-18-22(21-10-6-5-7-11-21)16-17-28(26)38(34(24)25)29-14-9-15-30-33(29)32(27)31(20-23)39-30/h5-20H,1-4H3
• InChIKey: SAEYQROSVKIAPN-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 36.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene?

The IUPAC name of 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene (CID 163952083) is 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene.

What is the SMILES notation for 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene?

The canonical SMILES for 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene is CC1(C)OB(c2cc3oc4cccc5c4c3c(c2)c2cccc3c4cc(-c6ccccc6)ccc4n5c23)OC1(C)C.

What is the InChIKey of 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene?

The InChIKey is SAEYQROSVKIAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BNO3/c1-35(2)36(3,4)41-37(40-35)23-19-27-25-13-8-12-24-26-18-22(21-10-6-5-7-11-21)16-17-28(26)38(34(24)25)29-14-9-15-30-33(29)32(27)31(20-23)39-30/h5-20H,1-4H3.

What are the key properties of 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene?

18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene has a molecular weight of 533.44 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-26-oxa-14-azaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8(13),9,11,15(20),16,18,21,23-dodecaene is sourced from PubChem (CID 163952083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).