12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

C46H27N5O — CID 140922334

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C46H27N5O/c1-47-39-21-11-8-18-34(39)31-26-32(46-49-44(29-14-4-2-5-15-29)48-45(50-46)30-16-6-3-7-17-30)28-33(27-31)51-40-22-12-9-19-35(40)37-24-25-38-36-20-10-13-23-41(36)52-43(38)42(37)51/h2-28H
InChIKeyIIDRHMLXGYBMDO-UHFFFAOYSA-N
MW665.76 g/mol
LogP12.09
Rot. Bonds5

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 140922334) has the molecular formula C46H27N5O and a molecular weight of 665.76 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID140922334
Molecular FormulaC46H27N5O
Molecular Weight665.76 g/mol
Exact Mass665.22
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C46H27N5O/c1-47-39-21-11-8-18-34(39)31-26-32(46-49-44(29-14-4-2-5-15-29)48-45(50-46)30-16-6-3-7-17-30)28-33(27-31)51-40-22-12-9-19-35(40)37-24-25-38-36-20-10-13-23-41(36)52-43(38)42(37)51/h2-28H
InChIKeyIIDRHMLXGYBMDO-UHFFFAOYSA-N
XLogP12.09
TPSA61.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
11-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 159287365
12-(3-dibenzofuran-4-yl-5-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 171612099
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140922288
1-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 130191498
12-[4-phenyl-6-[3-[2-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163732544
1-(3-dibenzofuran-4-yl-5-phenylphenyl)-9-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 142569274
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
12-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165462
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-1-(9-phenylcarbazol-1-yl)-[1]benzofuro[2,3-a]carbazole
CID 171591603

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 140922334) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is IIDRHMLXGYBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5O/c1-47-39-21-11-8-18-34(39)31-26-32(46-49-44(29-14-4-2-5-15-29)48-45(50-46)30-16-6-3-7-17-30)28-33(27-31)51-40-22-12-9-19-35(40)37-24-25-38-36-20-10-13-23-41(36)52-43(38)42(37)51/h2-28H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 665.76 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 140922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).