7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one

C53H48O11P2 — CID 89185109

About 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one

7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one (PubChem CID 89185109) has the molecular formula C53H48O11P2 and a molecular weight of 922.90 g/mol. Its IUPAC name is 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one.

Molecular Properties

• Compound Name: 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one
• PubChem CID: 89185109
• Molecular Formula: C53H48O11P2
• Molecular Weight: 922.90 g/mol
• Exact Mass: 922.27
• IUPAC Name: 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one
• SMILES: CC1(C)Cc2cccc(OP3Oc4cccc5c4OC(C)(C5)CC4(C)Cc5cccc(c5O4)OP(Oc4cccc5c4OC(C)(C)C5)Oc4cccc5c4C(=O)c4c(cccc4O3)C5)c2O1
• InChI: InChI=1S/C53H48O11P2/c1-50(2)26-33-15-9-21-39(46(33)55-50)61-65-59-37-19-7-13-31-25-32-14-8-20-38(44(32)45(54)43(31)37)60-66(62-40-22-10-16-34-27-51(3,4)56-47(34)40)64-42-24-12-18-36-29-53(6,58-49(36)42)30-52(5)28-35-17-11-23-41(63-65)48(35)57-52/h7-24H,25-30H2,1-6H3
• InChIKey: AMUHHBDTVNXDDH-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.90
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one?

The IUPAC name of 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one (CID 89185109) is 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one.

What is the SMILES notation for 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one?

The canonical SMILES for 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one is CC1(C)Cc2cccc(OP3Oc4cccc5c4OC(C)(C5)CC4(C)Cc5cccc(c5O4)OP(Oc4cccc5c4OC(C)(C)C5)Oc4cccc5c4C(=O)c4c(cccc4O3)C5)c2O1.

What is the InChIKey of 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one?

The InChIKey is AMUHHBDTVNXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48O11P2/c1-50(2)26-33-15-9-21-39(46(33)55-50)61-65-59-37-19-7-13-31-25-32-14-8-20-38(44(32)45(54)43(31)37)60-66(62-40-22-10-16-34-27-51(3,4)56-47(34)40)64-42-24-12-18-36-29-53(6,58-49(36)42)30-52(5)28-35-17-11-23-41(63-65)48(35)57-52/h7-24H,25-30H2,1-6H3.

What are the key properties of 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one?

7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one has a molecular weight of 922.90 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one is sourced from PubChem (CID 89185109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).