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

C38H24N4O2 — CID 129231062

IUPAC12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c43)Oc3ccccc3O5)cc2)cc1
InChIInChI=1S/C38H24N4O2/c1-3-11-25(12-4-1)37-39-40-38(26-13-5-2-6-14-26)42(37)28-21-19-27(20-22-28)41-31-16-8-7-15-29(31)30-23-24-34-36(35(30)41)44-33-18-10-9-17-32(33)43-34/h1-24H
InChIKeyHRAVTFRXJGLKFO-UHFFFAOYSA-N
MW568.64 g/mol
LogP9.60
Rot. Bonds4

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

12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole (PubChem CID 129231062) has the molecular formula C38H24N4O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
PubChem CID129231062
Molecular FormulaC38H24N4O2
Molecular Weight568.64 g/mol
Exact Mass568.19
IUPAC Name12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c43)Oc3ccccc3O5)cc2)cc1
InChIInChI=1S/C38H24N4O2/c1-3-11-25(12-4-1)37-39-40-38(26-13-5-2-6-14-26)42(37)28-21-19-27(20-22-28)41-31-16-8-7-15-29(31)30-23-24-34-36(35(30)41)44-33-18-10-9-17-32(33)43-34/h1-24H
InChIKeyHRAVTFRXJGLKFO-UHFFFAOYSA-N
XLogP9.60
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118441937
12-[4-(10-phenylphenazin-5-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118442312
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
4-phenyl-N-[4-[4-(9-phenyl-[1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 118441918
15-phenyl-4-[4-(4-phenylphenyl)quinazolin-2-yl]-18,25-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,26.019,24]octacosa-1(16),2(14),3(11),5,7,9,12,17(26),19,21,23,27-dodecaene
CID 145390325
17-[4-(3,5-diphenylphenyl)phenyl]-14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaene
CID 126589976
5,19-di(dibenzofuran-2-yl)-2,16-dioxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126570187
5-[3-[3-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 146227213
14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene
CID 90267242
11-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472124
9-[4-[4-phenyl-5-(2-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845028
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The IUPAC name of 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole (CID 129231062) is 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The canonical SMILES for 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4ccc5c(c43)Oc3ccccc3O5)cc2)cc1.
What is the InChIKey of 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
The InChIKey is HRAVTFRXJGLKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O2/c1-3-11-25(12-4-1)37-39-40-38(26-13-5-2-6-14-26)42(37)28-21-19-27(20-22-28)41-31-16-8-7-15-29(31)30-23-24-34-36(35(30)41)44-33-18-10-9-17-32(33)43-34/h1-24H.
What are the key properties of 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole?
12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole has a molecular weight of 568.64 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole is sourced from PubChem (CID 129231062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).