CID 161373637

C124H164BBr4Cl2F4N13O13 — CID 161373637

IUPAC—
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(O)C(C)(C)O.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CF)cc1
InChIInChI=1S/C27H37FN2O3.C22H26Cl2FNO2.C19H25FN2O.C17H23BFNO3.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2.C6H14O2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5;1-5(2,7)6(3,4)8/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;6-9,13-14H,10H2,1-5H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H;7-8H,1-4H3/t23-,24-;18-,21-;18-,19-;13-,14+;;;;;/m1110...../s1
InChIKeyPDDGZQUIRLFHHT-KDAVVYFESA-N
MW2522.08 g/mol
LogP27.98
Rot. Bonds33

About CID 161373637

CID 161373637 (PubChem CID 161373637) has the molecular formula C124H164BBr4Cl2F4N13O13 and a molecular weight of 2522.08 g/mol.

Molecular Properties

Compound NameCID 161373637
PubChem CID161373637
Molecular FormulaC124H164BBr4Cl2F4N13O13
Molecular Weight2522.08 g/mol
Exact Mass2515.87
IUPAC Name—
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(O)C(C)(C)O.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CF)cc1
InChIInChI=1S/C27H37FN2O3.C22H26Cl2FNO2.C19H25FN2O.C17H23BFNO3.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2.C6H14O2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5;1-5(2,7)6(3,4)8/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;6-9,13-14H,10H2,1-5H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H;7-8H,1-4H3/t23-,24-;18-,21-;18-,19-;13-,14+;;;;;/m1110...../s1
InChIKeyPDDGZQUIRLFHHT-KDAVVYFESA-N
XLogP27.98
TPSA379.92 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002522.08
LogP ≤ 527.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161373637?
The IUPAC name of CID 161373637 (CID 161373637) is not available.
What is the SMILES notation for CID 161373637?
The canonical SMILES for CID 161373637 is CC(C)(C)OC(=O)CCc1ccc(Br)cn1.CC(C)(O)C(C)(C)O.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)CC(=O)C(Cl)Cl)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@@H](O)[C@H](N)CF)cc2)cn1.CC(C)CCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3CF)cc2)cn1.CC(C)NCc1ccc(Br)cn1.N#Cc1ccc(Br)cn1.NCc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CF)cc1.
What is the InChIKey of CID 161373637?
The InChIKey is PDDGZQUIRLFHHT-KDAVVYFESA-N. The full InChI is InChI=1S/C27H37FN2O3.C22H26Cl2FNO2.C19H25FN2O.C17H23BFNO3.C12H16BrNO2.C9H13BrN2.C6H7BrN2.C6H3BrN2.C6H14O2/c1-18(2)8-14-22-15-13-21(17-29-22)19-9-11-20(12-10-19)24-23(16-28)30(27(6,7)32-24)25(31)33-26(3,4)5;1-14(2)3-9-19-10-8-17(13-26-19)15-4-6-16(7-5-15)21(28)18(12-25)11-20(27)22(23)24;1-13(2)3-9-17-10-8-16(12-22-17)14-4-6-15(7-5-14)19(23)18(21)11-20;1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11;1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10;1-7(2)11-6-9-4-3-8(10)5-12-9;2*7-5-1-2-6(3-8)9-4-5;1-5(2,7)6(3,4)8/h9-13,15,17-18,23-24H,8,14,16H2,1-7H3;4-8,10,13-14,18,21-22,28H,3,9,11-12H2,1-2H3;4-8,10,12-13,18-19,23H,3,9,11,21H2,1-2H3;6-9,13-14H,10H2,1-5H3;4-5,8H,6-7H2,1-3H3;3-5,7,11H,6H2,1-2H3;1-2,4H,3,8H2;1-2,4H;7-8H,1-4H3/t23-,24-;18-,21-;18-,19-;13-,14+;;;;;/m1110...../s1.
What are the key properties of CID 161373637?
CID 161373637 has a molecular weight of 2522.08 g/mol, XLogP of 27.98, 33 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161373637 is sourced from PubChem (CID 161373637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).