9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C52H31N7 — CID 177117289

IUPAC9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ncnc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C52H31N7/c1-53-41-31-40(52-55-32-54-51(56-52)33-17-3-2-4-18-33)48(57-42-25-11-5-19-34(42)35-20-6-12-26-43(35)57)50(59-46-29-15-9-23-38(46)39-24-10-16-30-47(39)59)49(41)58-44-27-13-7-21-36(44)37-22-8-14-28-45(37)58/h2-32H
InChIKeyRXBVSKLXXRQATJ-UHFFFAOYSA-N
MW753.87 g/mol
LogP13.05
Rot. Bonds5

About 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 177117289) has the molecular formula C52H31N7 and a molecular weight of 753.87 g/mol. Its IUPAC name is 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID177117289
Molecular FormulaC52H31N7
Molecular Weight753.87 g/mol
Exact Mass753.26
IUPAC Name9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2ncnc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C52H31N7/c1-53-41-31-40(52-55-32-54-51(56-52)33-17-3-2-4-18-33)48(57-42-25-11-5-19-34(42)35-20-6-12-26-43(35)57)50(59-46-29-15-9-23-38(46)39-24-10-16-30-47(39)59)49(41)58-44-27-13-7-21-36(44)37-22-8-14-28-45(37)58/h2-32H
InChIKeyRXBVSKLXXRQATJ-UHFFFAOYSA-N
XLogP13.05
TPSA57.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole
CID 140903292
5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
CID 176615583
5-[3-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-2-(2-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
CID 176615360
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922330
9-[3-carbazol-9-yl-4,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 177087593
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 170111581
9-(1-carbazol-9-yl-3-isocyano-6-phenyldibenzofuran-2-yl)carbazole
CID 155617266
5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
CID 176615433
9-[1-carbazol-9-yl-3-[4-[1,2-di(carbazol-9-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 153300099
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diisocyanophenyl]carbazole
CID 140779278
9-[2,3-di(carbazol-9-yl)-4,6-di(pyrimidin-2-yl)phenyl]carbazole
CID 135130975

Frequently Asked Questions

What is the IUPAC name of 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 177117289) is 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [C-]#[N+]c1cc(-c2ncnc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is RXBVSKLXXRQATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7/c1-53-41-31-40(52-55-32-54-51(56-52)33-17-3-2-4-18-33)48(57-42-25-11-5-19-34(42)35-20-6-12-26-43(35)57)50(59-46-29-15-9-23-38(46)39-24-10-16-30-47(39)59)49(41)58-44-27-13-7-21-36(44)37-22-8-14-28-45(37)58/h2-32H.
What are the key properties of 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 753.87 g/mol, XLogP of 13.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3-di(carbazol-9-yl)-4-isocyano-6-(4-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 177117289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).