ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane

C29H44ClP — CID 90233856

IUPACditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1Cl
InChIInChI=1S/C29H44ClP/c1-18(2)22-17-23(19(3)4)27(30)25(20(5)6)26(22)21-15-13-14-16-24(21)31(28(7,8)9)29(10,11)12/h13-20H,1-12H3
InChIKeyZTUKWSKYFGEKHU-UHFFFAOYSA-N
MW459.10 g/mol
LogP10.08
Rot. Bonds5

About ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane

ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane (PubChem CID 90233856) has the molecular formula C29H44ClP and a molecular weight of 459.10 g/mol. Its IUPAC name is ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
PubChem CID90233856
Molecular FormulaC29H44ClP
Molecular Weight459.10 g/mol
Exact Mass458.29
IUPAC Nameditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1Cl
InChIInChI=1S/C29H44ClP/c1-18(2)22-17-23(19(3)4)27(30)25(20(5)6)26(22)21-15-13-14-16-24(21)31(28(7,8)9)29(10,11)12/h13-20H,1-12H3
InChIKeyZTUKWSKYFGEKHU-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The IUPAC name of ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane (CID 90233856) is ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.
What is the SMILES notation for ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The canonical SMILES for ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane is CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1Cl.
What is the InChIKey of ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The InChIKey is ZTUKWSKYFGEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClP/c1-18(2)22-17-23(19(3)4)27(30)25(20(5)6)26(22)21-15-13-14-16-24(21)31(28(7,8)9)29(10,11)12/h13-20H,1-12H3.
What are the key properties of ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane has a molecular weight of 459.10 g/mol, XLogP of 10.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-[3-chloro-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane is sourced from PubChem (CID 90233856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).