[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium

C42H38N3+ — CID 145077673

IUPAC[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium
SMILESCC(c1ccccc1)[NH+](c1ccccc1)C(N)c1cccc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)c1
InChIInChI=1S/C42H37N3/c1-28(29-15-6-4-7-16-29)44(31-18-8-5-9-19-31)41(43)30-17-14-20-32(27-30)45-38-24-13-11-22-34(38)36-26-25-35-33-21-10-12-23-37(33)42(2,3)39(35)40(36)45/h4-28,41H,43H2,1-3H3/p+1
InChIKeyVPORGGPWZHIRMC-UHFFFAOYSA-O
MW584.79 g/mol
LogP9.03
Rot. Bonds6

About [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium

[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium (PubChem CID 145077673) has the molecular formula C42H38N3+ and a molecular weight of 584.79 g/mol. Its IUPAC name is [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium.

Molecular Properties

Compound Name[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium
PubChem CID145077673
Molecular FormulaC42H38N3+
Molecular Weight584.79 g/mol
Exact Mass584.31
IUPAC Name[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium
SMILESCC(c1ccccc1)[NH+](c1ccccc1)C(N)c1cccc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)c1
InChIInChI=1S/C42H37N3/c1-28(29-15-6-4-7-16-29)44(31-18-8-5-9-19-31)41(43)30-17-14-20-32(27-30)45-38-24-13-11-22-34(38)36-26-25-35-33-21-10-12-23-37(33)42(2,3)39(35)40(36)45/h4-28,41H,43H2,1-3H3/p+1
InChIKeyVPORGGPWZHIRMC-UHFFFAOYSA-O
XLogP9.03
TPSA35.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12,12-dimethyl-11-(1-phenylbenzimidazol-5-yl)indeno[2,1-a]carbazole
CID 118502264
[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid
CID 123843821
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
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
12,12-dimethyl-8-(9-naphthalen-2-ylcarbazol-3-yl)-11-phenylindeno[2,1-a]carbazole
CID 121343398
12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062
11'-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 123926035
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
11-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472124
12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole
CID 139516699
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
15,26,26-trimethyl-4-phenyl-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145449729

Frequently Asked Questions

What is the IUPAC name of [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium?
The IUPAC name of [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium (CID 145077673) is [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium.
What is the SMILES notation for [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium?
The canonical SMILES for [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium is CC(c1ccccc1)[NH+](c1ccccc1)C(N)c1cccc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)c1.
What is the InChIKey of [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium?
The InChIKey is VPORGGPWZHIRMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H37N3/c1-28(29-15-6-4-7-16-29)44(31-18-8-5-9-19-31)41(43)30-17-14-20-32(27-30)45-38-24-13-11-22-34(38)36-26-25-35-33-21-10-12-23-37(33)42(2,3)39(35)40(36)45/h4-28,41H,43H2,1-3H3/p+1.
What are the key properties of [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium?
[amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium has a molecular weight of 584.79 g/mol, XLogP of 9.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]-phenyl-(1-phenylethyl)azanium is sourced from PubChem (CID 145077673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).