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

C70H92F6IO2P — CID 161002318

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

ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 161002318) has the molecular formula C70H92F6IO2P and a molecular weight of 1237.37 g/mol. Its IUPAC name is ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

• Compound Name: ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene
• PubChem CID: 161002318
• Molecular Formula: C70H92F6IO2P
• Molecular Weight: 1237.37 g/mol
• Exact Mass: 1236.58
• IUPAC Name: ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene
• SMILES: CC.COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)c(-c3ccc(C(F)(F)F)cc3)c2C(C)C)c1I.COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)c(-c3ccc(C(F)(F)F)cc3)c2C(C)C)c1P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H52F3OP.C30H34F3IO.C2H6/c1-22(2)28-21-29(23(3)4)34(31(24(5)6)33(28)26-16-18-27(19-17-26)38(39,40)41)32-25(7)15-20-30(42-14)35(32)43(36(8,9)10)37(11,12)13;1-16(2)22-15-23(17(3)4)28(26-19(7)9-14-24(35-8)29(26)34)25(18(5)6)27(22)20-10-12-21(13-11-20)30(31,32)33;1-2/h15-24H,1-14H3;9-18H,1-8H3;1-2H3
• InChIKey: TWAVEMWACWJLFK-UHFFFAOYSA-N
• XLogP: 23.79
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.37
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene?

The IUPAC name of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene (CID 161002318) is ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene.

What is the SMILES notation for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene?

The canonical SMILES for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene is CC.COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)c(-c3ccc(C(F)(F)F)cc3)c2C(C)C)c1I.COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)c(-c3ccc(C(F)(F)F)cc3)c2C(C)C)c1P(C(C)(C)C)C(C)(C)C.

What is the InChIKey of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene?

The InChIKey is TWAVEMWACWJLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F3OP.C30H34F3IO.C2H6/c1-22(2)28-21-29(23(3)4)34(31(24(5)6)33(28)26-16-18-27(19-17-26)38(39,40)41)32-25(7)15-20-30(42-14)35(32)43(36(8,9)10)37(11,12)13;1-16(2)22-15-23(17(3)4)28(26-19(7)9-14-24(35-8)29(26)34)25(18(5)6)27(22)20-10-12-21(13-11-20)30(31,32)33;1-2/h15-24H,1-14H3;9-18H,1-8H3;1-2H3.

What are the key properties of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene?

ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 1237.37 g/mol, XLogP of 23.79, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phosphane;ethane;2-(2-iodo-3-methoxy-6-methylphenyl)-1,3,5-tri(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 161002318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).