ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C31H38BN3O2 — CID 145073872

IUPACethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC.CC.Cc1cc(-c2nc3c(nc4ccccn43)c3ccccc23)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H26BN3O2.2C2H6/c1-17-16-18(13-14-21(17)28-32-26(2,3)27(4,5)33-28)23-19-10-6-7-11-20(19)24-25(30-23)31-15-9-8-12-22(31)29-24;2*1-2/h6-16H,1-5H3;2*1-2H3
InChIKeyNOVVASKQSMMTCV-UHFFFAOYSA-N
MW495.48 g/mol
LogP7.36
Rot. Bonds2

About ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 145073872) has the molecular formula C31H38BN3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Nameethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID145073872
Molecular FormulaC31H38BN3O2
Molecular Weight495.48 g/mol
Exact Mass495.31
IUPAC Nameethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC.CC.Cc1cc(-c2nc3c(nc4ccccn43)c3ccccc23)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H26BN3O2.2C2H6/c1-17-16-18(13-14-21(17)28-32-26(2,3)27(4,5)33-28)23-19-10-6-7-11-20(19)24-25(30-23)31-15-9-8-12-22(31)29-24;2*1-2/h6-16H,1-5H3;2*1-2H3
InChIKeyNOVVASKQSMMTCV-UHFFFAOYSA-N
XLogP7.36
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 145073872) is ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC.CC.Cc1cc(-c2nc3c(nc4ccccn43)c3ccccc23)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is NOVVASKQSMMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN3O2.2C2H6/c1-17-16-18(13-14-21(17)28-32-26(2,3)27(4,5)33-28)23-19-10-6-7-11-20(19)24-25(30-23)31-15-9-8-12-22(31)29-24;2*1-2/h6-16H,1-5H3;2*1-2H3.
What are the key properties of ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 495.48 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 145073872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).