9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine

C38H30F2N2 — CID 70929120

IUPAC9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)cc21
InChIInChI=1S/C38H30F2N2/c1-3-38(4-2)35-23-26(37-32-8-6-5-7-25(32)21-22-41-37)9-19-33(35)34-20-18-31(24-36(34)38)42(29-14-10-27(39)11-15-29)30-16-12-28(40)13-17-30/h5-24H,3-4H2,1-2H3
InChIKeyZOZFQVLEBASLHA-UHFFFAOYSA-N
MW552.67 g/mol
LogP10.74
Rot. Bonds6

About 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine

9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine (PubChem CID 70929120) has the molecular formula C38H30F2N2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine.

Molecular Properties

Compound Name9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine
PubChem CID70929120
Molecular FormulaC38H30F2N2
Molecular Weight552.67 g/mol
Exact Mass552.24
IUPAC Name9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)cc21
InChIInChI=1S/C38H30F2N2/c1-3-38(4-2)35-23-26(37-32-8-6-5-7-25(32)21-22-41-37)9-19-33(35)34-20-18-31(24-36(34)38)42(29-14-10-27(39)11-15-29)30-16-12-28(40)13-17-30/h5-24H,3-4H2,1-2H3
InChIKeyZOZFQVLEBASLHA-UHFFFAOYSA-N
XLogP10.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine?
The IUPAC name of 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine (CID 70929120) is 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine.
What is the SMILES notation for 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine?
The canonical SMILES for 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine is CCC1(CC)c2cc(-c3nccc4ccccc34)ccc2-c2ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)cc21.
What is the InChIKey of 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine?
The InChIKey is ZOZFQVLEBASLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N2/c1-3-38(4-2)35-23-26(37-32-8-6-5-7-25(32)21-22-41-37)9-19-33(35)34-20-18-31(24-36(34)38)42(29-14-10-27(39)11-15-29)30-16-12-28(40)13-17-30/h5-24H,3-4H2,1-2H3.
What are the key properties of 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine?
9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine has a molecular weight of 552.67 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-N,N-bis(4-fluorophenyl)-7-isoquinolin-1-ylfluoren-2-amine is sourced from PubChem (CID 70929120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).