11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole

C47H28N4O — CID 170183112

IUPAC11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-n5c6ccccc6c6ccc7ccccc7c65)ccc3O4)n2)cc1
InChIInChI=1S/C47H28N4O/c1-3-13-30(14-4-1)45-48-46(31-15-5-2-6-16-31)50-47(49-45)38-25-27-42-43-35(38)19-11-20-36(43)39-28-32(23-26-41(39)52-42)51-40-21-10-9-18-34(40)37-24-22-29-12-7-8-17-33(29)44(37)51/h1-28H
InChIKeyPJKGMJIKUCNDTG-UHFFFAOYSA-N
MW664.77 g/mol
LogP12.05
Rot. Bonds4

About 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole

11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole (PubChem CID 170183112) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole.

Molecular Properties

Compound Name11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole
PubChem CID170183112
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-n5c6ccccc6c6ccc7ccccc7c65)ccc3O4)n2)cc1
InChIInChI=1S/C47H28N4O/c1-3-13-30(14-4-1)45-48-46(31-15-5-2-6-16-31)50-47(49-45)38-25-27-42-43-35(38)19-11-20-36(43)39-28-32(23-26-41(39)52-42)51-40-21-10-9-18-34(40)37-24-22-29-12-7-8-17-33(29)44(37)51/h1-28H
InChIKeyPJKGMJIKUCNDTG-UHFFFAOYSA-N
XLogP12.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole with MolForge

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Related Compounds

9-[12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]carbazole
CID 170183104
11-[4-(4-fluoranthen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109509
5-[4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]phenyl]benzo[b]carbazole
CID 170183111
11-[3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[a]carbazole
CID 170039445
9-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170040268
11-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 135245189
3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170039841
9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170039763
2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine
CID 170183075
8-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 177127924
11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109345
5-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]phenyl]benzo[b]carbazole
CID 170183046

Frequently Asked Questions

What is the IUPAC name of 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole?
The IUPAC name of 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole (CID 170183112) is 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole.
What is the SMILES notation for 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole?
The canonical SMILES for 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-n5c6ccccc6c6ccc7ccccc7c65)ccc3O4)n2)cc1.
What is the InChIKey of 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole?
The InChIKey is PJKGMJIKUCNDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-3-13-30(14-4-1)45-48-46(31-15-5-2-6-16-31)50-47(49-45)38-25-27-42-43-35(38)19-11-20-36(43)39-28-32(23-26-41(39)52-42)51-40-21-10-9-18-34(40)37-24-22-29-12-7-8-17-33(29)44(37)51/h1-28H.
What are the key properties of 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole?
11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole has a molecular weight of 664.77 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole is sourced from PubChem (CID 170183112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).