[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane

C27H31BIP — CID 21027991

IUPAC[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane
SMILESC=C(c1ccccc1)c1ccc(C(C)(CC(C)(C)CB(P)I)c2ccccc2)cc1
InChIInChI=1S/C27H31BIP/c1-21(22-11-7-5-8-12-22)23-15-17-25(18-16-23)27(4,24-13-9-6-10-14-24)19-26(2,3)20-28(29)30/h5-18H,1,19-20,30H2,2-4H3
InChIKeyLPXRBBRXTUJOCE-UHFFFAOYSA-N
MW524.24 g/mol
LogP8.27
Rot. Bonds8

About [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane

[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane (PubChem CID 21027991) has the molecular formula C27H31BIP and a molecular weight of 524.24 g/mol. Its IUPAC name is [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane.

Molecular Properties

Compound Name[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane
PubChem CID21027991
Molecular FormulaC27H31BIP
Molecular Weight524.24 g/mol
Exact Mass524.13
IUPAC Name[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane
SMILESC=C(c1ccccc1)c1ccc(C(C)(CC(C)(C)CB(P)I)c2ccccc2)cc1
InChIInChI=1S/C27H31BIP/c1-21(22-11-7-5-8-12-22)23-15-17-25(18-16-23)27(4,24-13-9-6-10-14-24)19-26(2,3)20-28(29)30/h5-18H,1,19-20,30H2,2-4H3
InChIKeyLPXRBBRXTUJOCE-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.24
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane?
The IUPAC name of [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane (CID 21027991) is [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane.
What is the SMILES notation for [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane?
The canonical SMILES for [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane is C=C(c1ccccc1)c1ccc(C(C)(CC(C)(C)CB(P)I)c2ccccc2)cc1.
What is the InChIKey of [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane?
The InChIKey is LPXRBBRXTUJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BIP/c1-21(22-11-7-5-8-12-22)23-15-17-25(18-16-23)27(4,24-13-9-6-10-14-24)19-26(2,3)20-28(29)30/h5-18H,1,19-20,30H2,2-4H3.
What are the key properties of [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane?
[[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane has a molecular weight of 524.24 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2-dimethyl-4-phenyl-4-[4-(1-phenylethenyl)phenyl]pentyl]-iodoboranyl]phosphane is sourced from PubChem (CID 21027991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).