tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane

C31H30F3N2OP — CID 4091641

IUPACtert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc(P(=Nc3ccccc3C(F)(F)F)(Oc3ccccc3)C(C)(C)C)ccc21
InChIInChI=1S/C31H30F3N2OP/c1-5-36-28-18-12-9-15-24(28)25-21-23(19-20-29(25)36)38(30(2,3)4,37-22-13-7-6-8-14-22)35-27-17-11-10-16-26(27)31(32,33)34/h6-21H,5H2,1-4H3
InChIKeyNPCJRBOHVLFPBI-UHFFFAOYSA-N
MW534.56 g/mol
LogP9.78
Rot. Bonds5

About tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane

tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane (PubChem CID 4091641) has the molecular formula C31H30F3N2OP and a molecular weight of 534.56 g/mol. Its IUPAC name is tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
PubChem CID4091641
Molecular FormulaC31H30F3N2OP
Molecular Weight534.56 g/mol
Exact Mass534.20
IUPAC Nametert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc(P(=Nc3ccccc3C(F)(F)F)(Oc3ccccc3)C(C)(C)C)ccc21
InChIInChI=1S/C31H30F3N2OP/c1-5-36-28-18-12-9-15-24(28)25-21-23(19-20-29(25)36)38(30(2,3)4,37-22-13-7-6-8-14-22)35-27-17-11-10-16-26(27)31(32,33)34/h6-21H,5H2,1-4H3
InChIKeyNPCJRBOHVLFPBI-UHFFFAOYSA-N
XLogP9.78
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The IUPAC name of tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane (CID 4091641) is tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane.
What is the SMILES notation for tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The canonical SMILES for tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane is CCn1c2ccccc2c2cc(P(=Nc3ccccc3C(F)(F)F)(Oc3ccccc3)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The InChIKey is NPCJRBOHVLFPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N2OP/c1-5-36-28-18-12-9-15-24(28)25-21-23(19-20-29(25)36)38(30(2,3)4,37-22-13-7-6-8-14-22)35-27-17-11-10-16-26(27)31(32,33)34/h6-21H,5H2,1-4H3.
What are the key properties of tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane has a molecular weight of 534.56 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(9-ethylcarbazol-3-yl)-phenoxy-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane is sourced from PubChem (CID 4091641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).