CID 167577026

C142H175BCl2F4I2N29O15W — CID 167577026

IUPAC—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCC2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W]
InChIInChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C10H13NO.CH4.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-11-7-6-8-4-2-3-5-9(8)10(11)12;;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);6-7H,2-5H2,1H3;1H4;;/t29?,31-;27?,29-;19?,21-;21?,23-;;;;/m1111..../s1
InChIKeyKWJONAPPYXRIEB-GJAPTZILSA-N
MW3123.51 g/mol
LogP26.20
Rot. Bonds14

About CID 167577026

CID 167577026 (PubChem CID 167577026) has the molecular formula C142H175BCl2F4I2N29O15W and a molecular weight of 3123.51 g/mol.

Molecular Properties

Compound NameCID 167577026
PubChem CID167577026
Molecular FormulaC142H175BCl2F4I2N29O15W
Molecular Weight3123.51 g/mol
Exact Mass3121.08
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCC2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W]
InChIInChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C10H13NO.CH4.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-11-7-6-8-4-2-3-5-9(8)10(11)12;;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);6-7H,2-5H2,1H3;1H4;;/t29?,31-;27?,29-;19?,21-;21?,23-;;;;/m1111..../s1
InChIKeyKWJONAPPYXRIEB-GJAPTZILSA-N
XLogP26.20
TPSA450.08 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds14
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003123.51
LogP ≤ 526.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167577026?
The IUPAC name of CID 167577026 (CID 167577026) is not available.
What is the SMILES notation for CID 167577026?
The canonical SMILES for CID 167577026 is C.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCC2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W].
What is the InChIKey of CID 167577026?
The InChIKey is KWJONAPPYXRIEB-GJAPTZILSA-N. The full InChI is InChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C10H13NO.CH4.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-11-7-6-8-4-2-3-5-9(8)10(11)12;;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);6-7H,2-5H2,1H3;1H4;;/t29?,31-;27?,29-;19?,21-;21?,23-;;;;/m1111..../s1.
What are the key properties of CID 167577026?
CID 167577026 has a molecular weight of 3123.51 g/mol, XLogP of 26.20, 14 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167577026 is sourced from PubChem (CID 167577026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).