11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole

C49H34N5+ — CID 163648836

IUPAC11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(C2=NC(n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc5ccccc5c43)=NC(c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C49H33N5/c1-4-15-33(16-5-1)47-50-48(34-17-6-2-7-18-34)52-49(51-47)54-45-31-36(25-27-40(45)41-28-24-32-14-10-11-21-38(32)46(41)54)35-26-29-44-42(30-35)39-22-12-13-23-43(39)53(44)37-19-8-3-9-20-37/h1-31,47H,(H,50,51,52)/p+1
InChIKeyIKMIGLJITAIDCR-UHFFFAOYSA-O
MW692.85 g/mol
LogP10.64
Rot. Bonds4

About 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole

11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole (PubChem CID 163648836) has the molecular formula C49H34N5+ and a molecular weight of 692.85 g/mol. Its IUPAC name is 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole.

Molecular Properties

Compound Name11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole
PubChem CID163648836
Molecular FormulaC49H34N5+
Molecular Weight692.85 g/mol
Exact Mass692.28
IUPAC Name11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(C2=NC(n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc5ccccc5c43)=NC(c3ccccc3)[NH2+]2)cc1
InChIInChI=1S/C49H33N5/c1-4-15-33(16-5-1)47-50-48(34-17-6-2-7-18-34)52-49(51-47)54-45-31-36(25-27-40(45)41-28-24-32-14-10-11-21-38(32)46(41)54)35-26-29-44-42(30-35)39-22-12-13-23-43(39)53(44)37-19-8-3-9-20-37/h1-31,47H,(H,50,51,52)/p+1
InChIKeyIKMIGLJITAIDCR-UHFFFAOYSA-O
XLogP10.64
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-phenyl-8-(11-phenylbenzo[a]carbazol-8-yl)naphtho[2,1-a]carbazole
CID 130233283
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
11-phenyl-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159128944
2-carbazol-9-yl-5-[5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-6-yl)naphthalen-2-yl]benzo[b]carbazole
CID 163967385
6-(4-carbazol-9-ylphenyl)-2,9-diphenylcarbazole
CID 126682018
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 166037407
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
N,4-diphenyl-N-[4-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 121311168
11-phenyl-8-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)quinazolin-2-yl]phenyl]benzo[a]carbazole
CID 145158965

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The IUPAC name of 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole (CID 163648836) is 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole.
What is the SMILES notation for 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The canonical SMILES for 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole is c1ccc(C2=NC(n3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4c4ccc5ccccc5c43)=NC(c3ccccc3)[NH2+]2)cc1.
What is the InChIKey of 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The InChIKey is IKMIGLJITAIDCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H33N5/c1-4-15-33(16-5-1)47-50-48(34-17-6-2-7-18-34)52-49(51-47)54-45-31-36(25-27-40(45)41-28-24-32-14-10-11-21-38(32)46(41)54)35-26-29-44-42(30-35)39-22-12-13-23-43(39)53(44)37-19-8-3-9-20-37/h1-31,47H,(H,50,51,52)/p+1.
What are the key properties of 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole has a molecular weight of 692.85 g/mol, XLogP of 10.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole is sourced from PubChem (CID 163648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).