12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene

C49H67B2NO4 — CID 88533574

IUPAC12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)c3cccc4c5cccc6c(B7OC(C)(C)C(C)(C)O7)cc1c(c65)c2c34
InChIInChI=1S/C49H67B2NO4/c1-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-2)52-40-31-38(50-53-46(3,4)47(5,6)54-50)36-29-23-27-34-35-28-24-30-37-39(51-55-48(7,8)49(9,10)56-51)32-41(52)45(43(35)37)44(40)42(34)36/h23-24,27-33H,11-22,25-26H2,1-10H3
InChIKeyXELFYUJEHOIAEG-UHFFFAOYSA-N
MW755.70 g/mol
LogP12.77
Rot. Bonds17

About 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene

12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene (PubChem CID 88533574) has the molecular formula C49H67B2NO4 and a molecular weight of 755.70 g/mol. Its IUPAC name is 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene.

Molecular Properties

Compound Name12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
PubChem CID88533574
Molecular FormulaC49H67B2NO4
Molecular Weight755.70 g/mol
Exact Mass755.53
IUPAC Name12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)c3cccc4c5cccc6c(B7OC(C)(C)C(C)(C)O7)cc1c(c65)c2c34
InChIInChI=1S/C49H67B2NO4/c1-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-2)52-40-31-38(50-53-46(3,4)47(5,6)54-50)36-29-23-27-34-35-28-24-30-37-39(51-55-48(7,8)49(9,10)56-51)32-41(52)45(43(35)37)44(40)42(34)36/h23-24,27-33H,11-22,25-26H2,1-10H3
InChIKeyXELFYUJEHOIAEG-UHFFFAOYSA-N
XLogP12.77
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.70
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The IUPAC name of 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene (CID 88533574) is 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene.
What is the SMILES notation for 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The canonical SMILES for 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene is CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)c3cccc4c5cccc6c(B7OC(C)(C)C(C)(C)O7)cc1c(c65)c2c34.
What is the InChIKey of 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The InChIKey is XELFYUJEHOIAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67B2NO4/c1-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-2)52-40-31-38(50-53-46(3,4)47(5,6)54-50)36-29-23-27-34-35-28-24-30-37-39(51-55-48(7,8)49(9,10)56-51)32-41(52)45(43(35)37)44(40)42(34)36/h23-24,27-33H,11-22,25-26H2,1-10H3.
What are the key properties of 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene has a molecular weight of 755.70 g/mol, XLogP of 12.77, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptadecan-9-yl-9,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene is sourced from PubChem (CID 88533574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).