11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

C51H33N5O — CID 163658829

IUPAC11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-n5c6ccccc6c6ccccc65)n4)c3OC2c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H33N5O/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)49-52-50(54-51(53-49)56-42-23-10-7-18-36(42)37-19-8-11-24-43(37)56)41-22-13-21-38-39-30-31-45-46(48(39)57-47(38)41)40-20-9-12-25-44(40)55(45)35-16-5-2-6-17-35/h1-31,39,48H
InChIKeyPBPVXXKTYOJCFA-UHFFFAOYSA-N
MW731.86 g/mol
LogP12.16
Rot. Bonds5

About 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 163658829) has the molecular formula C51H33N5O and a molecular weight of 731.86 g/mol. Its IUPAC name is 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
PubChem CID163658829
Molecular FormulaC51H33N5O
Molecular Weight731.86 g/mol
Exact Mass731.27
IUPAC Name11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-n5c6ccccc6c6ccccc65)n4)c3OC2c2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C51H33N5O/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)49-52-50(54-51(53-49)56-42-23-10-7-18-36(42)37-19-8-11-24-43(37)56)41-22-13-21-38-39-30-31-45-46(48(39)57-47(38)41)40-20-9-12-25-44(40)55(45)35-16-5-2-6-17-35/h1-31,39,48H
InChIKeyPBPVXXKTYOJCFA-UHFFFAOYSA-N
XLogP12.16
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (CID 163658829) is 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is C1=CC2c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-n5c6ccccc6c6ccccc65)n4)c3OC2c2c1n(-c1ccccc1)c1ccccc21.
What is the InChIKey of 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
The InChIKey is PBPVXXKTYOJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5O/c1-3-14-32(15-4-1)33-26-28-34(29-27-33)49-52-50(54-51(53-49)56-42-23-10-7-18-36(42)37-19-8-11-24-43(37)56)41-22-13-21-38-39-30-31-45-46(48(39)57-47(38)41)40-20-9-12-25-44(40)55(45)35-16-5-2-6-17-35/h1-31,39,48H.
What are the key properties of 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?
11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 731.86 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 163658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).