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

C53H32N4O — CID 170183111

IUPAC5-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)ccc3O4)n2)cc1
InChIInChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(35-14-5-2-6-15-35)56-53(55-51)43-27-29-49-50-41(43)19-11-20-42(50)45-31-38(24-28-48(45)58-49)33-22-25-39(26-23-33)57-46-21-10-9-18-40(46)44-30-36-16-7-8-17-37(36)32-47(44)57/h1-32H
InChIKeyDWOQMWDKQDEXHA-UHFFFAOYSA-N
MW740.87 g/mol
LogP13.72
Rot. Bonds5

About 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

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 (PubChem CID 170183111) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170183111
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name5-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)ccc3O4)n2)cc1
InChIInChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(35-14-5-2-6-15-35)56-53(55-51)43-27-29-49-50-41(43)19-11-20-42(50)45-31-38(24-28-48(45)58-49)33-22-25-39(26-23-33)57-46-21-10-9-18-40(46)44-30-36-16-7-8-17-37(36)32-47(44)57/h1-32H
InChIKeyDWOQMWDKQDEXHA-UHFFFAOYSA-N
XLogP13.72
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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
5-[4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]dibenzofuran-3-yl]phenyl]benzo[b]carbazole
CID 170253427
3-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-10-yl]-9-phenylcarbazole
CID 122629660
3-[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]-5-phenylbenzo[b]carbazole
CID 170041254
9-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylbenzo[b]carbazole
CID 170037476
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
5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
CID 170182984
5-[4-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole;5-[4-[4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole
CID 162025172
5-[4-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621071
2-naphthalen-1-yl-4-[4-(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]-6-phenyl-1,3,5-triazine
CID 164937302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)ccc3O4)n2)cc1.
What is the InChIKey of 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?
The InChIKey is DWOQMWDKQDEXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(35-14-5-2-6-15-35)56-53(55-51)43-27-29-49-50-41(43)19-11-20-42(50)45-31-38(24-28-48(45)58-49)33-22-25-39(26-23-33)57-46-21-10-9-18-40(46)44-30-36-16-7-8-17-37(36)32-47(44)57/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 740.87 g/mol, XLogP of 13.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170183111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).