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

C31H29BrF3N2OP — CID 97354490

IUPAC(3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@](=Nc3ccccc3C(F)(F)F)(Oc3cccc(Br)c3)C(C)(C)C)ccc21
InChIInChI=1S/C31H29BrF3N2OP/c1-5-37-28-16-9-6-13-24(28)25-20-23(17-18-29(25)37)39(30(2,3)4,38-22-12-10-11-21(32)19-22)36-27-15-8-7-14-26(27)31(33,34)35/h6-20H,5H2,1-4H3/t39-/m0/s1
InChIKeyBDRXHFODAVKUKO-KDXMTYKHSA-N
MW613.46 g/mol
LogP10.55
Rot. Bonds5

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

(3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane (PubChem CID 97354490) has the molecular formula C31H29BrF3N2OP and a molecular weight of 613.46 g/mol. Its IUPAC name is (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane.

Molecular Properties

Compound Name(3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
PubChem CID97354490
Molecular FormulaC31H29BrF3N2OP
Molecular Weight613.46 g/mol
Exact Mass612.12
IUPAC Name(3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@](=Nc3ccccc3C(F)(F)F)(Oc3cccc(Br)c3)C(C)(C)C)ccc21
InChIInChI=1S/C31H29BrF3N2OP/c1-5-37-28-16-9-6-13-24(28)25-20-23(17-18-29(25)37)39(30(2,3)4,38-22-12-10-11-21(32)19-22)36-27-15-8-7-14-26(27)31(33,34)35/h6-20H,5H2,1-4H3/t39-/m0/s1
InChIKeyBDRXHFODAVKUKO-KDXMTYKHSA-N
XLogP10.55
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 510.55
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 (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The IUPAC name of (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane (CID 97354490) is (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane.
What is the SMILES notation for (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The canonical SMILES for (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane is CCn1c2ccccc2c2cc([P@](=Nc3ccccc3C(F)(F)F)(Oc3cccc(Br)c3)C(C)(C)C)ccc21.
What is the InChIKey of (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
The InChIKey is BDRXHFODAVKUKO-KDXMTYKHSA-N. The full InChI is InChI=1S/C31H29BrF3N2OP/c1-5-37-28-16-9-6-13-24(28)25-20-23(17-18-29(25)37)39(30(2,3)4,38-22-12-10-11-21(32)19-22)36-27-15-8-7-14-26(27)31(33,34)35/h6-20H,5H2,1-4H3/t39-/m0/s1.
What are the key properties of (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane?
(3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane has a molecular weight of 613.46 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-[2-(trifluoromethyl)phenyl]imino-λ5-phosphane is sourced from PubChem (CID 97354490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).