2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline

C49H37N5 — CID 154596750

IUPAC2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline
SMILES[H]/N=C(\c1ccc2c(c1)-c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1C2(C)C)c1cc(-c2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C49H37N5/c1-49(2)42-26-23-36(45(50)41-29-35(32-15-7-3-8-16-32)25-28-44(41)51-38-21-13-6-14-22-38)30-39(42)40-31-37(24-27-43(40)49)48-53-46(33-17-9-4-10-18-33)52-47(54-48)34-19-11-5-12-20-34/h3-31,50-51H,1-2H3/b50-45+
InChIKeySRVXMIMVMSRTTQ-CWVPRGGHSA-N
MW695.87 g/mol
LogP12.01
Rot. Bonds8

About 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline (PubChem CID 154596750) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline.

Molecular Properties

Compound Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline
PubChem CID154596750
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline
SMILES[H]/N=C(\c1ccc2c(c1)-c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1C2(C)C)c1cc(-c2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C49H37N5/c1-49(2)42-26-23-36(45(50)41-29-35(32-15-7-3-8-16-32)25-28-44(41)51-38-21-13-6-14-22-38)30-39(42)40-31-37(24-27-43(40)49)48-53-46(33-17-9-4-10-18-33)52-47(54-48)34-19-11-5-12-20-34/h3-31,50-51H,1-2H3/b50-45+
InChIKeySRVXMIMVMSRTTQ-CWVPRGGHSA-N
XLogP12.01
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N-phenylaniline
CID 154596550
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
CID 154596856
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158233216
bis(2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine);2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161026217
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
2-(9,9-dimethylfluoren-3-yl)-4-methyl-6-phenyl-1,3,5-triazine
CID 168805901
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-2-(2-methylphenyl)-N-phenylaniline
CID 145277097
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
2-(9,9-dimethylfluoren-3-yl)-4-[3-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614101
2-(9,9-dimethylfluoren-2-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158946887
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 171592076

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline?
The IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline (CID 154596750) is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline.
What is the SMILES notation for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline?
The canonical SMILES for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline is [H]/N=C(\c1ccc2c(c1)-c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1C2(C)C)c1cc(-c2ccccc2)ccc1Nc1ccccc1.
What is the InChIKey of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline?
The InChIKey is SRVXMIMVMSRTTQ-CWVPRGGHSA-N. The full InChI is InChI=1S/C49H37N5/c1-49(2)42-26-23-36(45(50)41-29-35(32-15-7-3-8-16-32)25-28-44(41)51-38-21-13-6-14-22-38)30-39(42)40-31-37(24-27-43(40)49)48-53-46(33-17-9-4-10-18-33)52-47(54-48)34-19-11-5-12-20-34/h3-31,50-51H,1-2H3/b50-45+.
What are the key properties of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline?
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline has a molecular weight of 695.87 g/mol, XLogP of 12.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline is sourced from PubChem (CID 154596750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).