(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane

C31H32BrN2OP — CID 3402215

IUPAC(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane
SMILESCCn1c2ccccc2c2cc(P(=Nc3ccc(C)cc3)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21
InChIInChI=1S/C31H32BrN2OP/c1-6-34-29-10-8-7-9-27(29)28-21-26(19-20-30(28)34)36(31(3,4)5,33-24-15-11-22(2)12-16-24)35-25-17-13-23(32)14-18-25/h7-21H,6H2,1-5H3
InChIKeyZCRTWFAUPOTAHA-UHFFFAOYSA-N
MW559.49 g/mol
LogP9.84
Rot. Bonds5

About (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane

(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane (PubChem CID 3402215) has the molecular formula C31H32BrN2OP and a molecular weight of 559.49 g/mol. Its IUPAC name is (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane.

Molecular Properties

Compound Name(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane
PubChem CID3402215
Molecular FormulaC31H32BrN2OP
Molecular Weight559.49 g/mol
Exact Mass558.14
IUPAC Name(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane
SMILESCCn1c2ccccc2c2cc(P(=Nc3ccc(C)cc3)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21
InChIInChI=1S/C31H32BrN2OP/c1-6-34-29-10-8-7-9-27(29)28-21-26(19-20-30(28)34)36(31(3,4)5,33-24-15-11-22(2)12-16-24)35-25-17-13-23(32)14-18-25/h7-21H,6H2,1-5H3
InChIKeyZCRTWFAUPOTAHA-UHFFFAOYSA-N
XLogP9.84
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 59.84
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 (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane?
The IUPAC name of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane (CID 3402215) is (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane.
What is the SMILES notation for (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane?
The canonical SMILES for (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane is CCn1c2ccccc2c2cc(P(=Nc3ccc(C)cc3)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21.
What is the InChIKey of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane?
The InChIKey is ZCRTWFAUPOTAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN2OP/c1-6-34-29-10-8-7-9-27(29)28-21-26(19-20-30(28)34)36(31(3,4)5,33-24-15-11-22(2)12-16-24)35-25-17-13-23(32)14-18-25/h7-21H,6H2,1-5H3.
What are the key properties of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane?
(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane has a molecular weight of 559.49 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-(4-methylphenyl)imino-lambda5-phosphane is sourced from PubChem (CID 3402215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).