N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide

C58H42N8 — CID 170137245

IUPACN-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\c1ccccc1)N(C)c1c(-c2ccccc2N)ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)c12)c1ccccc1
InChIInChI=1S/C58H42N8/c1-65(58(42-23-9-4-10-24-42)61-54(60)39-19-5-2-6-20-39)52-47(45-27-13-15-30-50(45)59)36-37-48-46-28-14-16-31-51(46)66(53(48)52)43-34-32-41(33-35-43)56-62-55(40-21-7-3-8-22-40)63-57(64-56)49-29-17-25-38-18-11-12-26-44(38)49/h2-37,60H,59H2,1H3/b60-54+,61-58+
InChIKeyNHSPVVPIZUOTEJ-DXPJEDAASA-N
MW851.03 g/mol
LogP13.28
Rot. Bonds8

About N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide

N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide (PubChem CID 170137245) has the molecular formula C58H42N8 and a molecular weight of 851.03 g/mol. Its IUPAC name is N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
PubChem CID170137245
Molecular FormulaC58H42N8
Molecular Weight851.03 g/mol
Exact Mass850.35
IUPAC NameN-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\c1ccccc1)N(C)c1c(-c2ccccc2N)ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)c12)c1ccccc1
InChIInChI=1S/C58H42N8/c1-65(58(42-23-9-4-10-24-42)61-54(60)39-19-5-2-6-20-39)52-47(45-27-13-15-30-50(45)59)36-37-48-46-28-14-16-31-51(46)66(53(48)52)43-34-32-41(33-35-43)56-62-55(40-21-7-3-8-22-40)63-57(64-56)49-29-17-25-38-18-11-12-26-44(38)49/h2-37,60H,59H2,1H3/b60-54+,61-58+
InChIKeyNHSPVVPIZUOTEJ-DXPJEDAASA-N
XLogP13.28
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 169036930
11-[4-(4-fluoranthen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109509
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
11-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 135245189
9-[4-[4-[4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]carbazole
CID 176632540
5-[4-[4-(9-phenylcarbazol-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621588
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621053
5-[4-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole;5-[4-[4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole
CID 162025172
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621065
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
4-(5-naphthalen-1-ylindolo[3,2-c]carbazol-12-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 139303974
12-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 155241041

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide (CID 170137245) is N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide is [H]/N=C(/N=C(\c1ccccc1)N(C)c1c(-c2ccccc2N)ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)c12)c1ccccc1.
What is the InChIKey of N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
The InChIKey is NHSPVVPIZUOTEJ-DXPJEDAASA-N. The full InChI is InChI=1S/C58H42N8/c1-65(58(42-23-9-4-10-24-42)61-54(60)39-19-5-2-6-20-39)52-47(45-27-13-15-30-50(45)59)36-37-48-46-28-14-16-31-51(46)66(53(48)52)43-34-32-41(33-35-43)56-62-55(40-21-7-3-8-22-40)63-57(64-56)49-29-17-25-38-18-11-12-26-44(38)49/h2-37,60H,59H2,1H3/b60-54+,61-58+.
What are the key properties of N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide?
N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide has a molecular weight of 851.03 g/mol, XLogP of 13.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 170137245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).