N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide

C61H44N8 — CID 163609589

IUPACN'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide
SMILESCN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4cc32)c1)c1ccccc1
InChIInChI=1S/C61H44N8/c1-62-57(42-22-8-3-9-23-42)64-58(63-40-41-20-6-2-7-21-41)45-28-18-30-47(36-45)68-53-34-16-14-32-49(53)51-38-52-50-33-15-17-35-54(50)69(56(52)39-55(51)68)48-31-19-29-46(37-48)61-66-59(43-24-10-4-11-25-43)65-60(67-61)44-26-12-5-13-27-44/h2-39H,40H2,1H3,(H,62,63,64)
InChIKeyHETBNPWOYYYPMF-UHFFFAOYSA-N
MW889.08 g/mol
LogP13.68
Rot. Bonds9

About N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide

N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide (PubChem CID 163609589) has the molecular formula C61H44N8 and a molecular weight of 889.08 g/mol. Its IUPAC name is N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide
PubChem CID163609589
Molecular FormulaC61H44N8
Molecular Weight889.08 g/mol
Exact Mass888.37
IUPAC NameN'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide
SMILESCN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4cc32)c1)c1ccccc1
InChIInChI=1S/C61H44N8/c1-62-57(42-22-8-3-9-23-42)64-58(63-40-41-20-6-2-7-21-41)45-28-18-30-47(36-45)68-53-34-16-14-32-49(53)51-38-52-50-33-15-17-35-54(50)69(56(52)39-55(51)68)48-31-19-29-46(37-48)61-66-59(43-24-10-4-11-25-43)65-60(67-61)44-26-12-5-13-27-44/h2-39H,40H2,1H3,(H,62,63,64)
InChIKeyHETBNPWOYYYPMF-UHFFFAOYSA-N
XLogP13.68
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014900
5-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 162362546
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 126580236
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-benzyl-N-[1-(3-carbazol-9-ylphenyl)ethylidene]-3-methyl-4-phenylbenzenecarboximidamide
CID 154664219
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
25-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 140957385
9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166889355
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-ol
CID 90310258

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide?
The IUPAC name of N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide (CID 163609589) is N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide is CN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4cc32)c1)c1ccccc1.
What is the InChIKey of N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide?
The InChIKey is HETBNPWOYYYPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N8/c1-62-57(42-22-8-3-9-23-42)64-58(63-40-41-20-6-2-7-21-41)45-28-18-30-47(36-45)68-53-34-16-14-32-49(53)51-38-52-50-33-15-17-35-54(50)69(56(52)39-55(51)68)48-31-19-29-46(37-48)61-66-59(43-24-10-4-11-25-43)65-60(67-61)44-26-12-5-13-27-44/h2-39H,40H2,1H3,(H,62,63,64).
What are the key properties of N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide?
N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide has a molecular weight of 889.08 g/mol, XLogP of 13.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide is sourced from PubChem (CID 163609589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).