12-propan-2-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

C35H39B2NO4 — CID 88980098

IUPAC12-propan-2-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
SMILESCC(C)n1c2cc(B3OC(C)(C)C(C)(C)O3)c3cccc4c5cccc6c(B7OC(C)(C)C(C)(C)O7)cc1c(c65)c2c34
InChIInChI=1S/C35H39B2NO4/c1-19(2)38-26-17-24(36-39-32(3,4)33(5,6)40-36)22-15-11-13-20-21-14-12-16-23-25(37-41-34(7,8)35(9,10)42-37)18-27(38)31(29(21)23)30(26)28(20)22/h11-19H,1-10H3
InChIKeyNYWQXYZATHOYTI-UHFFFAOYSA-N
MW559.32 g/mol
LogP7.31
Rot. Bonds3

About 12-propan-2-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-propan-2-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 88980098) has the molecular formula C35H39B2NO4 and a molecular weight of 559.32 g/mol. Its IUPAC name is 12-propan-2-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-propan-2-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 CID88980098
Molecular FormulaC35H39B2NO4
Molecular Weight559.32 g/mol
Exact Mass559.31
IUPAC Name12-propan-2-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
SMILESCC(C)n1c2cc(B3OC(C)(C)C(C)(C)O3)c3cccc4c5cccc6c(B7OC(C)(C)C(C)(C)O7)cc1c(c65)c2c34
InChIInChI=1S/C35H39B2NO4/c1-19(2)38-26-17-24(36-39-32(3,4)33(5,6)40-36)22-15-11-13-20-21-14-12-16-23-25(37-41-34(7,8)35(9,10)42-37)18-27(38)31(29(21)23)30(26)28(20)22/h11-19H,1-10H3
InChIKeyNYWQXYZATHOYTI-UHFFFAOYSA-N
XLogP7.31
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.32
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-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-propan-2-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 88980098) is 12-propan-2-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-propan-2-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-propan-2-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 CC(C)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-propan-2-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 NYWQXYZATHOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39B2NO4/c1-19(2)38-26-17-24(36-39-32(3,4)33(5,6)40-36)22-15-11-13-20-21-14-12-16-23-25(37-41-34(7,8)35(9,10)42-37)18-27(38)31(29(21)23)30(26)28(20)22/h11-19H,1-10H3.
What are the key properties of 12-propan-2-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-propan-2-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 559.32 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-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 88980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).