(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

C30H28BrN2P — CID 3627038

IUPAC(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
SMILESCN1C(=CP(=Nc2ccc(Br)cc2)(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C30H28BrN2P/c1-30(2)27-16-10-11-17-28(27)33(3)29(30)22-34(25-12-6-4-7-13-25,26-14-8-5-9-15-26)32-24-20-18-23(31)19-21-24/h4-22H,1-3H3
InChIKeyNOHJXMQBBNTFIE-UHFFFAOYSA-N
MW527.45 g/mol
LogP8.20
Rot. Bonds4

About (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane

(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (PubChem CID 3627038) has the molecular formula C30H28BrN2P and a molecular weight of 527.45 g/mol. Its IUPAC name is (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.

Molecular Properties

Compound Name(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
PubChem CID3627038
Molecular FormulaC30H28BrN2P
Molecular Weight527.45 g/mol
Exact Mass526.12
IUPAC Name(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane
SMILESCN1C(=CP(=Nc2ccc(Br)cc2)(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C30H28BrN2P/c1-30(2)27-16-10-11-17-28(27)33(3)29(30)22-34(25-12-6-4-7-13-25,26-14-8-5-9-15-26)32-24-20-18-23(31)19-21-24/h4-22H,1-3H3
InChIKeyNOHJXMQBBNTFIE-UHFFFAOYSA-N
XLogP8.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The IUPAC name of (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane (CID 3627038) is (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane.
What is the SMILES notation for (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The canonical SMILES for (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is CN1C(=CP(=Nc2ccc(Br)cc2)(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
The InChIKey is NOHJXMQBBNTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN2P/c1-30(2)27-16-10-11-17-28(27)33(3)29(30)22-34(25-12-6-4-7-13-25,26-14-8-5-9-15-26)32-24-20-18-23(31)19-21-24/h4-22H,1-3H3.
What are the key properties of (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane?
(4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane has a molecular weight of 527.45 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)imino-diphenyl-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphane is sourced from PubChem (CID 3627038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).