3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide

C43H37N5 — CID 136961097

IUPAC3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide
SMILESCN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c1)c1cccc(N)c1
InChIInChI=1S/C43H37N5/c1-43(2)36-21-9-7-20-35(36)39-37(43)24-23-34-33-19-8-10-22-38(33)48(40(34)39)32-18-12-16-30(26-32)42(46-27-28-13-5-4-6-14-28)47-41(45-3)29-15-11-17-31(44)25-29/h4-26H,27,44H2,1-3H3,(H,45,46,47)
InChIKeyWPEJFIIVNDHUGL-UHFFFAOYSA-N
MW623.80 g/mol
LogP9.29
Rot. Bonds5

About 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide

3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide (PubChem CID 136961097) has the molecular formula C43H37N5 and a molecular weight of 623.80 g/mol. Its IUPAC name is 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide
PubChem CID136961097
Molecular FormulaC43H37N5
Molecular Weight623.80 g/mol
Exact Mass623.30
IUPAC Name3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide
SMILESCN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c1)c1cccc(N)c1
InChIInChI=1S/C43H37N5/c1-43(2)36-21-9-7-20-35(36)39-37(43)24-23-34-33-19-8-10-22-38(33)48(40(34)39)32-18-12-16-30(26-32)42(46-27-28-13-5-4-6-14-28)47-41(45-3)29-15-11-17-31(44)25-29/h4-26H,27,44H2,1-3H3,(H,45,46,47)
InChIKeyWPEJFIIVNDHUGL-UHFFFAOYSA-N
XLogP9.29
TPSA67.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7,7-dimethyl-12-triphenylen-2-ylindeno[1,2-a]carbazole
CID 90441170
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
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
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
12-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 118502376
7,7-dimethyl-3-(9-naphthalen-1-ylcarbazol-3-yl)-12-phenylindeno[1,2-a]carbazole
CID 145080031
[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
CID 140842712
N-[amino(phenyl)methylidene]-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-N'-methylbenzenecarboximidamide
CID 171812843
N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
CID 118656973
N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
CID 139342105
12-[4-[2,6-bis[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630670

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide?
The IUPAC name of 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide (CID 136961097) is 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide?
The canonical SMILES for 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide is CN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c1)c1cccc(N)c1.
What is the InChIKey of 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide?
The InChIKey is WPEJFIIVNDHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N5/c1-43(2)36-21-9-7-20-35(36)39-37(43)24-23-34-33-19-8-10-22-38(33)48(40(34)39)32-18-12-16-30(26-32)42(46-27-28-13-5-4-6-14-28)47-41(45-3)29-15-11-17-31(44)25-29/h4-26H,27,44H2,1-3H3,(H,45,46,47).
What are the key properties of 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide?
3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide has a molecular weight of 623.80 g/mol, XLogP of 9.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[N-benzyl-C-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbonimidoyl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 136961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).