3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole

C46H33N5 — CID 167052753

IUPAC3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole
SMILESC=c1/c(=C\c2c(C)c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H33N5/c1-31-38-25-12-14-27-40(38)50(37-23-10-5-11-24-37)42(31)30-43-32(2)39-26-13-15-28-41(39)51(43)46-48-44(34-19-8-4-9-20-34)47-45(49-46)36-22-16-21-35(29-36)33-17-6-3-7-18-33/h3-30H,1H2,2H3/b42-30+
InChIKeyVWPSQYKJDXKTFI-OJZPPULMSA-N
MW655.81 g/mol
LogP9.31
Rot. Bonds6

About 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole

3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole (PubChem CID 167052753) has the molecular formula C46H33N5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole.

Molecular Properties

Compound Name3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole
PubChem CID167052753
Molecular FormulaC46H33N5
Molecular Weight655.81 g/mol
Exact Mass655.27
IUPAC Name3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole
SMILESC=c1/c(=C\c2c(C)c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H33N5/c1-31-38-25-12-14-27-40(38)50(37-23-10-5-11-24-37)42(31)30-43-32(2)39-26-13-15-28-41(39)51(43)46-48-44(34-19-8-4-9-20-34)47-45(49-46)36-22-16-21-35(29-36)33-17-6-3-7-18-33/h3-30H,1H2,2H3/b42-30+
InChIKeyVWPSQYKJDXKTFI-OJZPPULMSA-N
XLogP9.31
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 165079921
7-phenyl-5-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 164800029
3-phenyl-9-[4-[3-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 137401861
9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491413
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 162483719
3-[9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-9-[4-[3-[4-[4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 155257157
3-phenyl-9-[4-[3-(9-phenylcarbazol-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;3-phenyl-9-[4-(9-phenylcarbazol-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 158449783
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 134236821
7-(4-phenylphenyl)-5-[4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 156556458
9-[4-(3-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 176831267
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-carbazol-9-yl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170132851

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole?
The IUPAC name of 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole (CID 167052753) is 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole.
What is the SMILES notation for 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole?
The canonical SMILES for 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole is C=c1/c(=C\c2c(C)c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole?
The InChIKey is VWPSQYKJDXKTFI-OJZPPULMSA-N. The full InChI is InChI=1S/C46H33N5/c1-31-38-25-12-14-27-40(38)50(37-23-10-5-11-24-37)42(31)30-43-32(2)39-26-13-15-28-41(39)51(43)46-48-44(34-19-8-4-9-20-34)47-45(49-46)36-22-16-21-35(29-36)33-17-6-3-7-18-33/h3-30H,1H2,2H3/b42-30+.
What are the key properties of 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole?
3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole has a molecular weight of 655.81 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-(3-methylidene-1-phenylindol-2-ylidene)methyl]-1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indole is sourced from PubChem (CID 167052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).