12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

C50H31N5O — CID 146226741

IUPAC12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)n(-c3ccc4c5ccccc5n(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)c4c3)n2)cc1
InChIInChI=1S/C50H31N5O/c1-3-14-32(15-4-1)49-51-50(33-16-5-2-6-17-33)55(52-49)36-26-27-39-37-20-7-10-23-43(37)53(45(39)31-36)34-18-13-19-35(30-34)54-44-24-11-8-21-38(44)41-28-29-42-40-22-9-12-25-46(40)56-48(42)47(41)54/h1-31H
InChIKeyDEKAIQHKAJQONJ-UHFFFAOYSA-N
MW717.83 g/mol
LogP12.69
Rot. Bonds5

About 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 146226741) has the molecular formula C50H31N5O and a molecular weight of 717.83 g/mol. Its IUPAC name is 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID146226741
Molecular FormulaC50H31N5O
Molecular Weight717.83 g/mol
Exact Mass717.25
IUPAC Name12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)n(-c3ccc4c5ccccc5n(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)c4c3)n2)cc1
InChIInChI=1S/C50H31N5O/c1-3-14-32(15-4-1)49-51-50(33-16-5-2-6-17-33)55(52-49)36-26-27-39-37-20-7-10-23-43(37)53(45(39)31-36)34-18-13-19-35(30-34)54-44-24-11-8-21-38(44)41-28-29-42-40-22-9-12-25-46(40)56-48(42)47(41)54/h1-31H
InChIKeyDEKAIQHKAJQONJ-UHFFFAOYSA-N
XLogP12.69
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 146226861
12-[2-[1-(2,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146226627
7-[3-[3-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 146227252
12-[3-[1-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146227203
14-[3-[2-(2,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 146226703
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 126580447
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141926
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-(5-phenylnaphthalen-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 118502601
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole (CID 146226741) is 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)n(-c3ccc4c5ccccc5n(-c5cccc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)c5)c4c3)n2)cc1.
What is the InChIKey of 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is DEKAIQHKAJQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5O/c1-3-14-32(15-4-1)49-51-50(33-16-5-2-6-17-33)55(52-49)36-26-27-39-37-20-7-10-23-43(37)53(45(39)31-36)34-18-13-19-35(30-34)54-44-24-11-8-21-38(44)41-28-29-42-40-22-9-12-25-46(40)56-48(42)47(41)54/h1-31H.
What are the key properties of 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 717.83 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-(3,5-diphenyl-1,2,4-triazol-1-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 146226741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).