ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene

C64H84IO2P — CID 159939308

IUPACditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
SMILESCOc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I.COc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H51OP.C28H33IO/c1-23(2)28-22-29(24(3)4)33(31(25(5)6)32(28)26-18-15-14-16-19-26)27-20-17-21-30(37-13)34(27)38(35(7,8)9)36(10,11)12;1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h14-25H,1-13H3;8-19H,1-7H3
InChIKeyOARAOFVOHJSYIW-UHFFFAOYSA-N
MW1043.25 g/mol
LogP20.11
Rot. Bonds13

About ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene

ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene (PubChem CID 159939308) has the molecular formula C64H84IO2P and a molecular weight of 1043.25 g/mol. Its IUPAC name is ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Nameditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
PubChem CID159939308
Molecular FormulaC64H84IO2P
Molecular Weight1043.25 g/mol
Exact Mass1042.53
IUPAC Nameditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
SMILESCOc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I.COc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H51OP.C28H33IO/c1-23(2)28-22-29(24(3)4)33(31(25(5)6)32(28)26-18-15-14-16-19-26)27-20-17-21-30(37-13)34(27)38(35(7,8)9)36(10,11)12;1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h14-25H,1-13H3;8-19H,1-7H3
InChIKeyOARAOFVOHJSYIW-UHFFFAOYSA-N
XLogP20.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.25
LogP ≤ 520.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene (CID 159939308) is ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene is COc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I.COc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1P(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is OARAOFVOHJSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51OP.C28H33IO/c1-23(2)28-22-29(24(3)4)33(31(25(5)6)32(28)26-18-15-14-16-19-26)27-20-17-21-30(37-13)34(27)38(35(7,8)9)36(10,11)12;1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h14-25H,1-13H3;8-19H,1-7H3.
What are the key properties of ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 1043.25 g/mol, XLogP of 20.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 159939308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).