N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide

C42H36N4 — CID 118656973

IUPACN-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(C/N=C(\NC(N)c5ccccc5)c5ccccc5)cc4)c3c21
InChIInChI=1S/C42H36N4/c1-42(2)36-19-11-9-17-32(36)34-25-26-35-33-18-10-12-20-37(33)46(39(35)38(34)42)31-23-21-28(22-24-31)27-44-41(30-15-7-4-8-16-30)45-40(43)29-13-5-3-6-14-29/h3-26,40H,27,43H2,1-2H3,(H,44,45)
InChIKeyKEAWHEAVBGPKCP-UHFFFAOYSA-N
MW596.78 g/mol
LogP9.28
Rot. Bonds6

About N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide

N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide (PubChem CID 118656973) has the molecular formula C42H36N4 and a molecular weight of 596.78 g/mol. Its IUPAC name is N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
PubChem CID118656973
Molecular FormulaC42H36N4
Molecular Weight596.78 g/mol
Exact Mass596.29
IUPAC NameN-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(C/N=C(\NC(N)c5ccccc5)c5ccccc5)cc4)c3c21
InChIInChI=1S/C42H36N4/c1-42(2)36-19-11-9-17-32(36)34-25-26-35-33-18-10-12-20-37(33)46(39(35)38(34)42)31-23-21-28(22-24-31)27-44-41(30-15-7-4-8-16-30)45-40(43)29-13-5-3-6-14-29/h3-26,40H,27,43H2,1-2H3,(H,44,45)
InChIKeyKEAWHEAVBGPKCP-UHFFFAOYSA-N
XLogP9.28
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide
CID 170129915
11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 163915220
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
11-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472124
N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 121344191
[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium
CID 145077673
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
12,12-dimethyl-11-(1-phenylbenzimidazol-5-yl)indeno[2,1-a]carbazole
CID 118502264
11-[4-(3,5-diphenylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158828400
[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid
CID 123843821
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide (CID 118656973) is N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(C/N=C(\NC(N)c5ccccc5)c5ccccc5)cc4)c3c21.
What is the InChIKey of N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is KEAWHEAVBGPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4/c1-42(2)36-19-11-9-17-32(36)34-25-26-35-33-18-10-12-20-37(33)46(39(35)38(34)42)31-23-21-28(22-24-31)27-44-41(30-15-7-4-8-16-30)45-40(43)29-13-5-3-6-14-29/h3-26,40H,27,43H2,1-2H3,(H,44,45).
What are the key properties of N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide?
N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 596.78 g/mol, XLogP of 9.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 118656973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).