(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane

C34H32BrN2OP — CID 97354493

IUPAC(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@@](=Nc3cccc4ccccc34)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21
InChIInChI=1S/C34H32BrN2OP/c1-5-37-32-16-9-8-14-29(32)30-23-27(21-22-33(30)37)39(34(2,3)4,38-26-19-17-25(35)18-20-26)36-31-15-10-12-24-11-6-7-13-28(24)31/h6-23H,5H2,1-4H3/t39-/m1/s1
InChIKeyGOFVAHINEXMRMO-LDLOPFEMSA-N
MW595.52 g/mol
LogP10.68
Rot. Bonds5

About (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane

(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane (PubChem CID 97354493) has the molecular formula C34H32BrN2OP and a molecular weight of 595.52 g/mol. Its IUPAC name is (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane.

Molecular Properties

Compound Name(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane
PubChem CID97354493
Molecular FormulaC34H32BrN2OP
Molecular Weight595.52 g/mol
Exact Mass594.14
IUPAC Name(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@@](=Nc3cccc4ccccc34)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21
InChIInChI=1S/C34H32BrN2OP/c1-5-37-32-16-9-8-14-29(32)30-23-27(21-22-33(30)37)39(34(2,3)4,38-26-19-17-25(35)18-20-26)36-31-15-10-12-24-11-6-7-13-28(24)31/h6-23H,5H2,1-4H3/t39-/m1/s1
InChIKeyGOFVAHINEXMRMO-LDLOPFEMSA-N
XLogP10.68
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 510.68
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)-naphthalen-1-ylimino-λ5-phosphane?
The IUPAC name of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane (CID 97354493) is (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane.
What is the SMILES notation for (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane?
The canonical SMILES for (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane is CCn1c2ccccc2c2cc([P@@](=Nc3cccc4ccccc34)(Oc3ccc(Br)cc3)C(C)(C)C)ccc21.
What is the InChIKey of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane?
The InChIKey is GOFVAHINEXMRMO-LDLOPFEMSA-N. The full InChI is InChI=1S/C34H32BrN2OP/c1-5-37-32-16-9-8-14-29(32)30-23-27(21-22-33(30)37)39(34(2,3)4,38-26-19-17-25(35)18-20-26)36-31-15-10-12-24-11-6-7-13-28(24)31/h6-23H,5H2,1-4H3/t39-/m1/s1.
What are the key properties of (4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane?
(4-bromophenoxy)-tert-butyl-(9-ethylcarbazol-3-yl)-naphthalen-1-ylimino-λ5-phosphane has a molecular weight of 595.52 g/mol, XLogP of 10.68, 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)-naphthalen-1-ylimino-λ5-phosphane is sourced from PubChem (CID 97354493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).