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

C49H30N4O — CID 170183104

IUPAC9-[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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c(cccc46)-c4cc(-n6c7ccccc7c7ccccc76)ccc4O5)n3)c2)cc1
InChIInChI=1S/C49H30N4O/c1-3-13-31(14-4-1)33-17-11-18-34(29-33)48-50-47(32-15-5-2-6-16-32)51-49(52-48)40-26-28-45-46-38(40)21-12-22-39(46)41-30-35(25-27-44(41)54-45)53-42-23-9-7-19-36(42)37-20-8-10-24-43(37)53/h1-30H
InChIKeyHHUNBUDCQULVRC-UHFFFAOYSA-N
MW690.81 g/mol
LogP12.56
Rot. Bonds5

About 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

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 (PubChem CID 170183104) has the molecular formula C49H30N4O and a molecular weight of 690.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID170183104
Molecular FormulaC49H30N4O
Molecular Weight690.81 g/mol
Exact Mass690.24
IUPAC Name9-[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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c(cccc46)-c4cc(-n6c7ccccc7c7ccccc76)ccc4O5)n3)c2)cc1
InChIInChI=1S/C49H30N4O/c1-3-13-31(14-4-1)33-17-11-18-34(29-33)48-50-47(32-15-5-2-6-16-32)51-49(52-48)40-26-28-45-46-38(40)21-12-22-39(46)41-30-35(25-27-44(41)54-45)53-42-23-9-7-19-36(42)37-20-8-10-24-43(37)53/h1-30H
InChIKeyHHUNBUDCQULVRC-UHFFFAOYSA-N
XLogP12.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-[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
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
9-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155156244
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167137909
5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 170183237
5-[12-[3-(3-phenylphenyl)quinoxalin-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 170182991
9-[4-(4-phenylphenyl)phenyl]-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 166984413
2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
CID 170183027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6c(cccc46)-c4cc(-n6c7ccccc7c7ccccc76)ccc4O5)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is HHUNBUDCQULVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O/c1-3-13-31(14-4-1)33-17-11-18-34(29-33)48-50-47(32-15-5-2-6-16-32)51-49(52-48)40-26-28-45-46-38(40)21-12-22-39(46)41-30-35(25-27-44(41)54-45)53-42-23-9-7-19-36(42)37-20-8-10-24-43(37)53/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 690.81 g/mol, XLogP of 12.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170183104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).