[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate

C41H54BF2N5O4 — CID 73058233

IUPAC[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate
SMILESCCC1=C(C)C2=C(c3ccc(-c4ccc(N(C)C)cc4OC(=O)N(CC)CC)c(OC(=O)N(CC)CC)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C41H54BF2N5O4/c1-13-31-25(7)38-37(39-26(8)32(14-2)28(10)49(39)42(43,44)48(38)27(31)9)29-19-21-33(35(23-29)52-40(50)46(15-3)16-4)34-22-20-30(45(11)12)24-36(34)53-41(51)47(17-5)18-6/h19-24H,13-18H2,1-12H3
InChIKeyHDVMBJLNSVOSLD-UHFFFAOYSA-N
MW729.72 g/mol
LogP9.29
Rot. Bonds11

About [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate

[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate (PubChem CID 73058233) has the molecular formula C41H54BF2N5O4 and a molecular weight of 729.72 g/mol. Its IUPAC name is [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate
PubChem CID73058233
Molecular FormulaC41H54BF2N5O4
Molecular Weight729.72 g/mol
Exact Mass729.42
IUPAC Name[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate
SMILESCCC1=C(C)C2=C(c3ccc(-c4ccc(N(C)C)cc4OC(=O)N(CC)CC)c(OC(=O)N(CC)CC)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C41H54BF2N5O4/c1-13-31-25(7)38-37(39-26(8)32(14-2)28(10)49(39)42(43,44)48(38)27(31)9)29-19-21-33(35(23-29)52-40(50)46(15-3)16-4)34-22-20-30(45(11)12)24-36(34)53-41(51)47(17-5)18-6/h19-24H,13-18H2,1-12H3
InChIKeyHDVMBJLNSVOSLD-UHFFFAOYSA-N
XLogP9.29
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.72
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate?
The IUPAC name of [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate (CID 73058233) is [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate?
The canonical SMILES for [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate is CCC1=C(C)C2=C(c3ccc(-c4ccc(N(C)C)cc4OC(=O)N(CC)CC)c(OC(=O)N(CC)CC)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate?
The InChIKey is HDVMBJLNSVOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54BF2N5O4/c1-13-31-25(7)38-37(39-26(8)32(14-2)28(10)49(39)42(43,44)48(38)27(31)9)29-19-21-33(35(23-29)52-40(50)46(15-3)16-4)34-22-20-30(45(11)12)24-36(34)53-41(51)47(17-5)18-6/h19-24H,13-18H2,1-12H3.
What are the key properties of [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate?
[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate has a molecular weight of 729.72 g/mol, XLogP of 9.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 73058233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).