2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine

C36H26F6N2 — CID 88552409

IUPAC2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine
SMILESCC1(CCN(C(F)(F)F)C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(c1ccccc1)(c1ccccn1)c1ccccc1-3
InChIInChI=1S/C36H26F6N2/c1-33(20-22-44(35(37,38)39)36(40,41)42)28-15-7-5-13-24(28)26-18-19-27-25-14-6-8-16-29(25)34(32(27)31(26)33,23-11-3-2-4-12-23)30-17-9-10-21-43-30/h2-19,21H,20,22H2,1H3
InChIKeyKGJVUMJJFMBRKD-UHFFFAOYSA-N
MW600.61 g/mol
LogP9.46
Rot. Bonds5

About 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine

2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine (PubChem CID 88552409) has the molecular formula C36H26F6N2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine.

Molecular Properties

Compound Name2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine
PubChem CID88552409
Molecular FormulaC36H26F6N2
Molecular Weight600.61 g/mol
Exact Mass600.20
IUPAC Name2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine
SMILESCC1(CCN(C(F)(F)F)C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(c1ccccc1)(c1ccccn1)c1ccccc1-3
InChIInChI=1S/C36H26F6N2/c1-33(20-22-44(35(37,38)39)36(40,41)42)28-15-7-5-13-24(28)26-18-19-27-25-14-6-8-16-29(25)34(32(27)31(26)33,23-11-3-2-4-12-23)30-17-9-10-21-43-30/h2-19,21H,20,22H2,1H3
InChIKeyKGJVUMJJFMBRKD-UHFFFAOYSA-N
XLogP9.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine?
The IUPAC name of 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine (CID 88552409) is 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine.
What is the SMILES notation for 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine?
The canonical SMILES for 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine is CC1(CCN(C(F)(F)F)C(F)(F)F)c2ccccc2-c2ccc3c(c21)C(c1ccccc1)(c1ccccn1)c1ccccc1-3.
What is the InChIKey of 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine?
The InChIKey is KGJVUMJJFMBRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2/c1-33(20-22-44(35(37,38)39)36(40,41)42)28-15-7-5-13-24(28)26-18-19-27-25-14-6-8-16-29(25)34(32(27)31(26)33,23-11-3-2-4-12-23)30-17-9-10-21-43-30/h2-19,21H,20,22H2,1H3.
What are the key properties of 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine?
2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine has a molecular weight of 600.61 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-methyl-12-phenyl-12-pyridin-2-ylindeno[2,1-a]fluoren-11-yl)-N,N-bis(trifluoromethyl)ethanamine is sourced from PubChem (CID 88552409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).