bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid

C80H88N10O22P4 — CID 167587061

About bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid

bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid (PubChem CID 167587061) has the molecular formula C80H88N10O22P4 and a molecular weight of 1665.53 g/mol. Its IUPAC name is bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid.

Molecular Properties

• Compound Name: bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
• PubChem CID: 167587061
• Molecular Formula: C80H88N10O22P4
• Molecular Weight: 1665.53 g/mol
• Exact Mass: 1664.50
• IUPAC Name: bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
• SMILES: CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OP(=O)(O)P(=O)(O)OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OP(=O)(O)P(=O)(OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C)OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
• InChI: InChI=1S/C48H52N6O12P2.C32H36N4O10P2/c1-46(2)43(40(52-19-7-10-37(52)55)31-22-28(25-49)13-16-34(31)61-46)64-67(58,59)68(60,65-44-41(53-20-8-11-38(53)56)32-23-29(26-50)14-17-35(32)62-47(44,3)4)66-45-42(54-21-9-12-39(54)57)33-24-30(27-51)15-18-36(33)63-48(45,5)6;1-31(2)29(27(35-13-5-7-25(35)37)21-15-19(17-33)9-11-23(21)43-31)45-47(39,40)48(41,42)46-30-28(36-14-6-8-26(36)38)22-16-20(18-34)10-12-24(22)44-32(30,3)4/h13-18,22-24,40-45H,7-12,19-21H2,1-6H3,(H,58,59);9-12,15-16,27-30H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)
• InChIKey: HYAONKWFNLPOKL-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 441.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.53
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid?

The IUPAC name of bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid (CID 167587061) is bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid.

What is the SMILES notation for bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid?

The canonical SMILES for bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid is CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OP(=O)(O)P(=O)(O)OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1OP(=O)(O)P(=O)(OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C)OC1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.

What is the InChIKey of bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid?

The InChIKey is HYAONKWFNLPOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N6O12P2.C32H36N4O10P2/c1-46(2)43(40(52-19-7-10-37(52)55)31-22-28(25-49)13-16-34(31)61-46)64-67(58,59)68(60,65-44-41(53-20-8-11-38(53)56)32-23-29(26-50)14-17-35(32)62-47(44,3)4)66-45-42(54-21-9-12-39(54)57)33-24-30(27-51)15-18-36(33)63-48(45,5)6;1-31(2)29(27(35-13-5-7-25(35)37)21-15-19(17-33)9-11-23(21)43-31)45-47(39,40)48(41,42)46-30-28(36-14-6-8-26(36)38)22-16-20(18-34)10-12-24(22)44-32(30,3)4/h13-18,22-24,40-45H,7-12,19-21H2,1-6H3,(H,58,59);9-12,15-16,27-30H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42).

What are the key properties of bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid?

bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid has a molecular weight of 1665.53 g/mol, XLogP of 12.51, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid is sourced from PubChem (CID 167587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).