3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C22H18BIN2 — CID 177418003

IUPAC3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(C)c2cc(B3Nc4cccc5cccc(c45)N3)c(I)cc12
InChIInChI=1S/C22H18BIN2/c1-13-9-10-14(2)17-12-19(24)18(11-16(13)17)23-25-20-7-3-5-15-6-4-8-21(26-23)22(15)20/h3-12,25-26H,1-2H3
InChIKeyPDQMUARKNIFUNV-UHFFFAOYSA-N
MW448.12 g/mol
LogP5.45
Rot. Bonds1

About 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 177418003) has the molecular formula C22H18BIN2 and a molecular weight of 448.12 g/mol. Its IUPAC name is 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID177418003
Molecular FormulaC22H18BIN2
Molecular Weight448.12 g/mol
Exact Mass448.06
IUPAC Name3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(C)c2cc(B3Nc4cccc5cccc(c45)N3)c(I)cc12
InChIInChI=1S/C22H18BIN2/c1-13-9-10-14(2)17-12-19(24)18(11-16(13)17)23-25-20-7-3-5-15-6-4-8-21(26-23)22(15)20/h3-12,25-26H,1-2H3
InChIKeyPDQMUARKNIFUNV-UHFFFAOYSA-N
XLogP5.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.12
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
CID 140881583
3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71306564
3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 123461760
3,4-dimethylperylene
CID 20583839
3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
1,8-dimethylnaphthalene;ethane
CID 91447117
4,5-dimethylphenanthrene;ethane
CID 143983787
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
9-bromo-1-methylpyrene
CID 144757480
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 101468858
4-methylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),2(12),3,5,7(22),8,10,13,15,17(21),18-undecaene
CID 154735160

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 177418003) is 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Cc1ccc(C)c2cc(B3Nc4cccc5cccc(c45)N3)c(I)cc12.
What is the InChIKey of 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is PDQMUARKNIFUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BIN2/c1-13-9-10-14(2)17-12-19(24)18(11-16(13)17)23-25-20-7-3-5-15-6-4-8-21(26-23)22(15)20/h3-12,25-26H,1-2H3.
What are the key properties of 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 448.12 g/mol, XLogP of 5.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 177418003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).