4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide

C68H67O4P — CID 155009180

About 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide

4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide (PubChem CID 155009180) has the molecular formula C68H67O4P and a molecular weight of 979.25 g/mol. Its IUPAC name is 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide.

Molecular Properties

• Compound Name: 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide
• PubChem CID: 155009180
• Molecular Formula: C68H67O4P
• Molecular Weight: 979.25 g/mol
• Exact Mass: 978.48
• IUPAC Name: 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide
• SMILES: Cc1cc(C)c(-c2cc3cc(c2)-c2c(C)cc(C)cc2OP2(=O)Oc4c(Cc5ccc(-c6c(C)cc(C)cc6C)cc5-c5c(C)cc(C)cc5C)cc5c(c4-c4c6c(cc-3c4O2)CCCC6)CCCC5)c(C)c1
• InChI: InChI=1S/C68H67O4P/c1-37-22-41(5)61(42(6)23-37)51-21-20-50(58(36-51)63-45(9)26-39(3)27-46(63)10)31-55-30-48-16-12-14-18-56(48)65-66-57-19-15-13-17-49(57)35-59-52-32-53(62-43(7)24-38(2)25-44(62)8)34-54(33-52)64-47(11)28-40(4)29-60(64)70-73(69,71-67(55)65)72-68(59)66/h20-30,32-36H,12-19,31H2,1-11H3
• InChIKey: FAWMLMWFCLWLAU-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.25
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide?

The IUPAC name of 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide (CID 155009180) is 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide.

What is the SMILES notation for 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide?

The canonical SMILES for 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide is Cc1cc(C)c(-c2cc3cc(c2)-c2c(C)cc(C)cc2OP2(=O)Oc4c(Cc5ccc(-c6c(C)cc(C)cc6C)cc5-c5c(C)cc(C)cc5C)cc5c(c4-c4c6c(cc-3c4O2)CCCC6)CCCC5)c(C)c1.

What is the InChIKey of 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide?

The InChIKey is FAWMLMWFCLWLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67O4P/c1-37-22-41(5)61(42(6)23-37)51-21-20-50(58(36-51)63-45(9)26-39(3)27-46(63)10)31-55-30-48-16-12-14-18-56(48)65-66-57-19-15-13-17-49(57)35-59-52-32-53(62-43(7)24-38(2)25-44(62)8)34-54(33-52)64-47(11)28-40(4)29-60(64)70-73(69,71-67(55)65)72-68(59)66/h20-30,32-36H,12-19,31H2,1-11H3.

What are the key properties of 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide?

4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide has a molecular weight of 979.25 g/mol, XLogP of 18.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-bis(2,4,6-trimethylphenyl)phenyl]methyl]-28,30-dimethyl-24-(2,4,6-trimethylphenyl)-2,33,34-trioxa-1λ5-phosphaoctacyclo[19.12.2.122,26.03,12.06,11.013,35.014,19.027,32]hexatriaconta-3,5,11,13,19,21(35),22,24,26(36),27,29,31-dodecaene 1-oxide is sourced from PubChem (CID 155009180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).