1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine

C32H30BF2I2N5 — CID 139185891

IUPAC1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc(CN(Cc3ccccn3)Cc3ccccn3)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C32H30BF2I2N5/c1-20-29(36)22(3)41-31(20)28(32-21(2)30(37)23(4)42(32)33(41,34)35)25-13-11-24(12-14-25)17-40(18-26-9-5-7-15-38-26)19-27-10-6-8-16-39-27/h5-16H,17-19H2,1-4H3
InChIKeyNQMZEIVLTBFHIX-UHFFFAOYSA-N
MW787.24 g/mol
LogP7.89
Rot. Bonds7

About 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine

1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 139185891) has the molecular formula C32H30BF2I2N5 and a molecular weight of 787.24 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine
PubChem CID139185891
Molecular FormulaC32H30BF2I2N5
Molecular Weight787.24 g/mol
Exact Mass787.07
IUPAC Name1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc(CN(Cc3ccccn3)Cc3ccccn3)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C32H30BF2I2N5/c1-20-29(36)22(3)41-31(20)28(32-21(2)30(37)23(4)42(32)33(41,34)35)25-13-11-24(12-14-25)17-40(18-26-9-5-7-15-38-26)19-27-10-6-8-16-39-27/h5-16H,17-19H2,1-4H3
InChIKeyNQMZEIVLTBFHIX-UHFFFAOYSA-N
XLogP7.89
TPSA36.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.24
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine with MolForge

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Related Compounds

4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
1-Allyl-4-[phenyl-(4-pyridin-2-yl-phenyl)-methyl]-piperazine
CID 44275878
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207825
5,11-Diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide
CID 162643865
5,11-Diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-3-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide
CID 162670632
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(1-methylpyridin-1-ium-3-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166629780
2,2-Difluoro-8-(1-heptylpyridin-1-ium-3-yl)-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166634956
8-(1-Benzylpyridin-1-ium-3-yl)-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene bromide
CID 166636151
N-methyl-1-[4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 102429254
4-(4-Methylphenyl)-2-(6-(2-pyridyl)(2-pyridyl))pyridine
CID 20787103
3,8-Bis[[2-(4-methylphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 44426630
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(1-methylpyridin-1-ium-4-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166627199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine (CID 139185891) is 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine is CC1=C(I)C(C)=[N+]2C1=C(c1ccc(CN(Cc3ccccn3)Cc3ccccn3)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is NQMZEIVLTBFHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BF2I2N5/c1-20-29(36)22(3)41-31(20)28(32-21(2)30(37)23(4)42(32)33(41,34)35)25-13-11-24(12-14-25)17-40(18-26-9-5-7-15-38-26)19-27-10-6-8-16-39-27/h5-16H,17-19H2,1-4H3.
What are the key properties of 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine?
1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 787.24 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-5,11-diiodo-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-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 139185891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).