CID 91509880

C129H174F7N4O31S8-3 — CID 91509880

IUPAC—
SMILESCCCCCCCCCCOC1CCC(c2ccc(-c3ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c3F)cc2)CC1.CCCCCCCCCCOc1ccc(-c2ccc(OCOCCOCCO[S-](=O)=NS(=O)(=O)CCOCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCOc1ccc(-c2ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c2F)cc1.Cc1ccc(-c2ccc(C(=O)OCCOCCSN=S(=O)(O)OOC(F)(F)F)cc2)cc1
InChIInChI=1S/C54H76NO12S2.C31H44F2NO6S2.C25H34F2NO6S2.C19H20F3NO7S2/c1-3-5-7-9-11-13-15-17-35-63-51-29-23-47(24-30-51)46-19-21-50(22-20-46)54(56)65-41-39-61-43-44-69(58,59)55-68(57)67-42-40-60-37-38-62-45-66-53-33-27-49(28-34-53)48-25-31-52(32-26-48)64-36-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-21-39-27-17-15-25(16-18-27)24-11-13-26(14-12-24)28-19-20-29(31(33)30(28)32)42(36,37)34-41(35)40-23-22-38-2;1-3-4-5-6-7-8-9-10-17-33-21-13-11-20(12-14-21)22-15-16-23(25(27)24(22)26)36(30,31)28-35(29)34-19-18-32-2;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18(24)28-11-10-27-12-13-31-23-32(25,26)30-29-19(20,21)22/h19-34H,3-18,35-45H2,1-2H3;11-14,19-20,25,27H,3-10,15-18,21-23H2,1-2H3;11-16H,3-10,17-19H2,1-2H3;2-9H,10-13H2,1H3,(H,23,25,26)/q3*-1;
InChIKeyAHKHMQYTWHRKFV-UHFFFAOYSA-N
MW2666.33 g/mol
LogP32.31
Rot. Bonds86

About CID 91509880

CID 91509880 (PubChem CID 91509880) has the molecular formula C129H174F7N4O31S8-3 and a molecular weight of 2666.33 g/mol.

Molecular Properties

Compound NameCID 91509880
PubChem CID91509880
Molecular FormulaC129H174F7N4O31S8-3
Molecular Weight2666.33 g/mol
Exact Mass2663.98
IUPAC Name—
SMILESCCCCCCCCCCOC1CCC(c2ccc(-c3ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c3F)cc2)CC1.CCCCCCCCCCOc1ccc(-c2ccc(OCOCCOCCO[S-](=O)=NS(=O)(=O)CCOCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCOc1ccc(-c2ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c2F)cc1.Cc1ccc(-c2ccc(C(=O)OCCOCCSN=S(=O)(O)OOC(F)(F)F)cc2)cc1
InChIInChI=1S/C54H76NO12S2.C31H44F2NO6S2.C25H34F2NO6S2.C19H20F3NO7S2/c1-3-5-7-9-11-13-15-17-35-63-51-29-23-47(24-30-51)46-19-21-50(22-20-46)54(56)65-41-39-61-43-44-69(58,59)55-68(57)67-42-40-60-37-38-62-45-66-53-33-27-49(28-34-53)48-25-31-52(32-26-48)64-36-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-21-39-27-17-15-25(16-18-27)24-11-13-26(14-12-24)28-19-20-29(31(33)30(28)32)42(36,37)34-41(35)40-23-22-38-2;1-3-4-5-6-7-8-9-10-17-33-21-13-11-20(12-14-21)22-15-16-23(25(27)24(22)26)36(30,31)28-35(29)34-19-18-32-2;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18(24)28-11-10-27-12-13-31-23-32(25,26)30-29-19(20,21)22/h19-34H,3-18,35-45H2,1-2H3;11-14,19-20,25,27H,3-10,15-18,21-23H2,1-2H3;11-16H,3-10,17-19H2,1-2H3;2-9H,10-13H2,1H3,(H,23,25,26)/q3*-1;
InChIKeyAHKHMQYTWHRKFV-UHFFFAOYSA-N
XLogP32.31
TPSA440.65 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds86
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002666.33
LogP ≤ 532.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91509880?
The IUPAC name of CID 91509880 (CID 91509880) is not available.
What is the SMILES notation for CID 91509880?
The canonical SMILES for CID 91509880 is CCCCCCCCCCOC1CCC(c2ccc(-c3ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c3F)cc2)CC1.CCCCCCCCCCOc1ccc(-c2ccc(OCOCCOCCO[S-](=O)=NS(=O)(=O)CCOCCOC(=O)c3ccc(-c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.CCCCCCCCCCOc1ccc(-c2ccc(S(=O)(=O)N=[S-](=O)OCCOC)c(F)c2F)cc1.Cc1ccc(-c2ccc(C(=O)OCCOCCSN=S(=O)(O)OOC(F)(F)F)cc2)cc1.
What is the InChIKey of CID 91509880?
The InChIKey is AHKHMQYTWHRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76NO12S2.C31H44F2NO6S2.C25H34F2NO6S2.C19H20F3NO7S2/c1-3-5-7-9-11-13-15-17-35-63-51-29-23-47(24-30-51)46-19-21-50(22-20-46)54(56)65-41-39-61-43-44-69(58,59)55-68(57)67-42-40-60-37-38-62-45-66-53-33-27-49(28-34-53)48-25-31-52(32-26-48)64-36-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-21-39-27-17-15-25(16-18-27)24-11-13-26(14-12-24)28-19-20-29(31(33)30(28)32)42(36,37)34-41(35)40-23-22-38-2;1-3-4-5-6-7-8-9-10-17-33-21-13-11-20(12-14-21)22-15-16-23(25(27)24(22)26)36(30,31)28-35(29)34-19-18-32-2;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18(24)28-11-10-27-12-13-31-23-32(25,26)30-29-19(20,21)22/h19-34H,3-18,35-45H2,1-2H3;11-14,19-20,25,27H,3-10,15-18,21-23H2,1-2H3;11-16H,3-10,17-19H2,1-2H3;2-9H,10-13H2,1H3,(H,23,25,26)/q3*-1;.
What are the key properties of CID 91509880?
CID 91509880 has a molecular weight of 2666.33 g/mol, XLogP of 32.31, 86 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91509880 is sourced from PubChem (CID 91509880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).