N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide

C54H43N5 — CID 137019706

IUPACN-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide
SMILES[H]/N=C(\N=C(NCc1ccccc1)c1ccccc1)N1c2ccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)cc2C2C=C3C(=CC21)C(C)(C)c1ccccc13
InChIInChI=1S/C54H43N5/c1-54(2)46-27-14-12-23-40(46)43-32-45-44-31-37(39-25-16-26-42-41-24-13-15-28-48(41)58(51(39)42)38-21-10-5-11-22-38)29-30-49(44)59(50(45)33-47(43)54)53(55)57-52(36-19-8-4-9-20-36)56-34-35-17-6-3-7-18-35/h3-33,45,50H,34H2,1-2H3,(H2,55,56,57)
InChIKeyYLEXKTAQKRLCGE-UHFFFAOYSA-N
MW761.97 g/mol
LogP12.21
Rot. Bonds5

About N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide

N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide (PubChem CID 137019706) has the molecular formula C54H43N5 and a molecular weight of 761.97 g/mol. Its IUPAC name is N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide.

Molecular Properties

Compound NameN-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide
PubChem CID137019706
Molecular FormulaC54H43N5
Molecular Weight761.97 g/mol
Exact Mass761.35
IUPAC NameN-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide
SMILES[H]/N=C(\N=C(NCc1ccccc1)c1ccccc1)N1c2ccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)cc2C2C=C3C(=CC21)C(C)(C)c1ccccc13
InChIInChI=1S/C54H43N5/c1-54(2)46-27-14-12-23-40(46)43-32-45-44-31-37(39-25-16-26-42-41-24-13-15-28-48(41)58(51(39)42)38-21-10-5-11-22-38)29-30-49(44)59(50(45)33-47(43)54)53(55)57-52(36-19-8-4-9-20-36)56-34-35-17-6-3-7-18-35/h3-33,45,50H,34H2,1-2H3,(H2,55,56,57)
InChIKeyYLEXKTAQKRLCGE-UHFFFAOYSA-N
XLogP12.21
TPSA56.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.97
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-3-(9-phenylcarbazol-3-yl)-5a,12a-dihydroindeno[2,1-b]carbazole
CID 123889521
N-[methylamino(phenyl)methylidene]-11-phenylindolo[2,3-a]carbazole-12-carboximidamide
CID 174035465
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole
CID 129312013
1-(9,9-dimethylfluoren-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147949558
7,7-dimethyl-3-(9-naphthalen-1-ylcarbazol-3-yl)-12-phenylindeno[1,2-a]carbazole
CID 145080031
6-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenylindeno[1,2-a]carbazole
CID 134530411
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide
CID 136961097
9,9-dimethyl-N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]fluoren-4-amine
CID 121358632
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991
5'-phenyl-2'-(9-phenylcarbazol-1-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 89472005
N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine
CID 123960631

Frequently Asked Questions

What is the IUPAC name of N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide?
The IUPAC name of N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide (CID 137019706) is N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide.
What is the SMILES notation for N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide?
The canonical SMILES for N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide is [H]/N=C(\N=C(NCc1ccccc1)c1ccccc1)N1c2ccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)cc2C2C=C3C(=CC21)C(C)(C)c1ccccc13.
What is the InChIKey of N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide?
The InChIKey is YLEXKTAQKRLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N5/c1-54(2)46-27-14-12-23-40(46)43-32-45-44-31-37(39-25-16-26-42-41-24-13-15-28-48(41)58(51(39)42)38-21-10-5-11-22-38)29-30-49(44)59(50(45)33-47(43)54)53(55)57-52(36-19-8-4-9-20-36)56-34-35-17-6-3-7-18-35/h3-33,45,50H,34H2,1-2H3,(H2,55,56,57).
What are the key properties of N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide?
N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide has a molecular weight of 761.97 g/mol, XLogP of 12.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylamino)-phenylmethylidene]-7,7-dimethyl-2-(9-phenylcarbazol-1-yl)-5a,12a-dihydroindeno[2,1-b]carbazole-5-carboximidamide is sourced from PubChem (CID 137019706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).