(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine

C30H22F12NP — CID 101390430

IUPAC(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)[C@H](C1=CC=CC1P(c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H22F12NP/c1-43(2)26(17-7-4-3-5-8-17)20-9-6-10-23(20)44(24-13-11-18(27(31,32)33)15-21(24)29(37,38)39)25-14-12-19(28(34,35)36)16-22(25)30(40,41)42/h3-16,23,26H,1-2H3/t23?,26-/m0/s1
InChIKeyGYHFELJOVOKCHG-NASUQTAISA-N
MW655.46 g/mol
LogP9.36
Rot. Bonds6

About (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine

(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine (PubChem CID 101390430) has the molecular formula C30H22F12NP and a molecular weight of 655.46 g/mol. Its IUPAC name is (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine
PubChem CID101390430
Molecular FormulaC30H22F12NP
Molecular Weight655.46 g/mol
Exact Mass655.13
IUPAC Name(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)[C@H](C1=CC=CC1P(c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H22F12NP/c1-43(2)26(17-7-4-3-5-8-17)20-9-6-10-23(20)44(24-13-11-18(27(31,32)33)15-21(24)29(37,38)39)25-14-12-19(28(34,35)36)16-22(25)30(40,41)42/h3-16,23,26H,1-2H3/t23?,26-/m0/s1
InChIKeyGYHFELJOVOKCHG-NASUQTAISA-N
XLogP9.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.46
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine (CID 101390430) is (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine is CN(C)[C@H](C1=CC=CC1P(c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1.
What is the InChIKey of (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine?
The InChIKey is GYHFELJOVOKCHG-NASUQTAISA-N. The full InChI is InChI=1S/C30H22F12NP/c1-43(2)26(17-7-4-3-5-8-17)20-9-6-10-23(20)44(24-13-11-18(27(31,32)33)15-21(24)29(37,38)39)25-14-12-19(28(34,35)36)16-22(25)30(40,41)42/h3-16,23,26H,1-2H3/t23?,26-/m0/s1.
What are the key properties of (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine?
(1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine has a molecular weight of 655.46 g/mol, XLogP of 9.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bis[2,4-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 101390430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).