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

C57H35N5O — CID 163651183

IUPAC9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C57H35N5O/c1-3-15-36(16-4-1)38-19-13-21-40(33-38)55-58-56(60-57(59-55)62-50-27-11-7-23-43(50)44-24-8-12-28-51(44)62)41-29-30-46-48-32-31-47-45-25-9-10-26-49(45)61(53(47)54(48)63-52(46)35-41)42-22-14-20-39(34-42)37-17-5-2-6-18-37/h1-35H
InChIKeyIMJKTEKQYDWMGD-UHFFFAOYSA-N
MW805.94 g/mol
LogP14.63
Rot. Bonds6

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

9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 163651183) has the molecular formula C57H35N5O and a molecular weight of 805.94 g/mol. Its IUPAC name is 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
PubChem CID163651183
Molecular FormulaC57H35N5O
Molecular Weight805.94 g/mol
Exact Mass805.28
IUPAC Name9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C57H35N5O/c1-3-15-36(16-4-1)38-19-13-21-40(33-38)55-58-56(60-57(59-55)62-50-27-11-7-23-43(50)44-24-8-12-28-51(44)62)41-29-30-46-48-32-31-47-45-25-9-10-26-49(45)61(53(47)54(48)63-52(46)35-41)42-22-14-20-39(34-42)37-17-5-2-6-18-37/h1-35H
InChIKeyIMJKTEKQYDWMGD-UHFFFAOYSA-N
XLogP14.63
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole (CID 163651183) is 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1.
What is the InChIKey of 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is IMJKTEKQYDWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O/c1-3-15-36(16-4-1)38-19-13-21-40(33-38)55-58-56(60-57(59-55)62-50-27-11-7-23-43(50)44-24-8-12-28-51(44)62)41-29-30-46-48-32-31-47-45-25-9-10-26-49(45)61(53(47)54(48)63-52(46)35-41)42-22-14-20-39(34-42)37-17-5-2-6-18-37/h1-35H.
What are the key properties of 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole?
9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 805.94 g/mol, XLogP of 14.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163651183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).