2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

C57H43N7 — CID 139455665

IUPAC2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
SMILESC=C/C=C(\C=C/Cc1cccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)c1)c1ccccc1N(C)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C57H43N7/c1-3-17-42(20-15-18-40-19-16-21-44(38-40)55-60-56(50-26-11-13-36-58-50)62-57(61-55)51-27-12-14-37-59-51)47-24-7-9-28-52(47)63(2)45-33-30-41(31-34-45)43-32-35-54-49(39-43)48-25-8-10-29-53(48)64(54)46-22-5-4-6-23-46/h3-17,19-39H,1,18H2,2H3/b20-15-,42-17+
InChIKeyXZMYTHNFPRPVCN-BIQYRCMESA-N
MW826.02 g/mol
LogP13.56
Rot. Bonds12

About 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (PubChem CID 139455665) has the molecular formula C57H43N7 and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.

Molecular Properties

Compound Name2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
PubChem CID139455665
Molecular FormulaC57H43N7
Molecular Weight826.02 g/mol
Exact Mass825.36
IUPAC Name2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
SMILESC=C/C=C(\C=C/Cc1cccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)c1)c1ccccc1N(C)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C57H43N7/c1-3-17-42(20-15-18-40-19-16-21-44(38-40)55-60-56(50-26-11-13-36-58-50)62-57(61-55)51-27-12-14-37-59-51)47-24-7-9-28-52(47)63(2)45-33-30-41(31-34-45)43-32-35-54-49(39-43)48-25-8-10-29-53(48)64(54)46-22-5-4-6-23-46/h3-17,19-39H,1,18H2,2H3/b20-15-,42-17+
InChIKeyXZMYTHNFPRPVCN-BIQYRCMESA-N
XLogP13.56
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.02
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[4-[6-(4-phenylphenyl)-2-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 176826323
3-[9-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole;3-[9-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole;3-[9-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 159586717
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline
CID 139455521
3-(9H-carbazol-3-yl)-9-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 118699073
2-N-naphthalen-1-yl-2-N,4-N,4-N-triphenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 130452686
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3,8-dipyridin-2-ylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-(3-phenylphenyl)indolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-(4-phenylphenyl)indolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 160982500
3-phenyl-9-[4-[3-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 137401861
3-[9-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 58511500
3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209024
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The IUPAC name of 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (CID 139455665) is 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.
What is the SMILES notation for 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The canonical SMILES for 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is C=C/C=C(\C=C/Cc1cccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)c1)c1ccccc1N(C)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
The InChIKey is XZMYTHNFPRPVCN-BIQYRCMESA-N. The full InChI is InChI=1S/C57H43N7/c1-3-17-42(20-15-18-40-19-16-21-44(38-40)55-60-56(50-26-11-13-36-58-50)62-57(61-55)51-27-12-14-37-59-51)47-24-7-9-28-52(47)63(2)45-33-30-41(31-34-45)43-32-35-54-49(39-43)48-25-8-10-29-53(48)64(54)46-22-5-4-6-23-46/h3-17,19-39H,1,18H2,2H3/b20-15-,42-17+.
What are the key properties of 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?
2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline has a molecular weight of 826.02 g/mol, XLogP of 13.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-7-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is sourced from PubChem (CID 139455665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).