CID 159393708

C104H105BF14N17O16S3 — CID 159393708

IUPAC—
SMILESCCN(CC)CC.COc1ccc(CS)cc1.COc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1.NCCNc1ccccn1.O=C(O)C(F)(F)F.O=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(S)c2c1=O.[B]
InChIInChI=1S/C28H26F2N4O4S.C20H17F3N4O3.C20H18F2N4O3S.C13H7F4NO3.C8H10OS.C7H11N3.C6H15N.C2HF3O2.B/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20;21-14-13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)16(23)17(15(14)22)26-8-7-25-12-3-1-2-6-24-12;21-14-16(25-8-7-24-12-3-1-2-6-23-12)15(22)19(30)13-17(14)26(10-4-5-10)9-11(18(13)27)20(28)29;14-7-6-11(10(17)9(16)8(7)15)18(4-1-2-4)3-5(12(6)19)13(20)21;1-9-8-4-2-7(6-10)3-5-8;8-4-6-10-7-3-1-2-5-9-7;1-4-7(5-2)6-3;3-2(4,5)1(6)7;/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37);1-3,6,9-10,26H,4-5,7-8H2,(H,24,25)(H,29,30);1-3,6,9-10,25,30H,4-5,7-8H2,(H,23,24)(H,28,29);3-4H,1-2H2,(H,20,21);2-5,10H,6H2,1H3;1-3,5H,4,6,8H2,(H,9,10);4-6H2,1-3H3;(H,6,7);
InChIKeyZPSUWRIMHAEOCE-UHFFFAOYSA-N
MW2222.07 g/mol
LogP19.19
Rot. Bonds35

About CID 159393708

CID 159393708 (PubChem CID 159393708) has the molecular formula C104H105BF14N17O16S3 and a molecular weight of 2222.07 g/mol.

Molecular Properties

Compound NameCID 159393708
PubChem CID159393708
Molecular FormulaC104H105BF14N17O16S3
Molecular Weight2222.07 g/mol
Exact Mass2220.70
IUPAC Name—
SMILESCCN(CC)CC.COc1ccc(CS)cc1.COc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1.NCCNc1ccccn1.O=C(O)C(F)(F)F.O=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(S)c2c1=O.[B]
InChIInChI=1S/C28H26F2N4O4S.C20H17F3N4O3.C20H18F2N4O3S.C13H7F4NO3.C8H10OS.C7H11N3.C6H15N.C2HF3O2.B/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20;21-14-13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)16(23)17(15(14)22)26-8-7-25-12-3-1-2-6-24-12;21-14-16(25-8-7-24-12-3-1-2-6-23-12)15(22)19(30)13-17(14)26(10-4-5-10)9-11(18(13)27)20(28)29;14-7-6-11(10(17)9(16)8(7)15)18(4-1-2-4)3-5(12(6)19)13(20)21;1-9-8-4-2-7(6-10)3-5-8;8-4-6-10-7-3-1-2-5-9-7;1-4-7(5-2)6-3;3-2(4,5)1(6)7;/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37);1-3,6,9-10,26H,4-5,7-8H2,(H,24,25)(H,29,30);1-3,6,9-10,25,30H,4-5,7-8H2,(H,23,24)(H,28,29);3-4H,1-2H2,(H,20,21);2-5,10H,6H2,1H3;1-3,5H,4,6,8H2,(H,9,10);4-6H2,1-3H3;(H,6,7);
InChIKeyZPSUWRIMHAEOCE-UHFFFAOYSA-N
XLogP19.19
TPSA457.99 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002222.07
LogP ≤ 519.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159393708?
The IUPAC name of CID 159393708 (CID 159393708) is not available.
What is the SMILES notation for CID 159393708?
The canonical SMILES for CID 159393708 is CCN(CC)CC.COc1ccc(CS)cc1.COc1ccc(CSc2c(F)c(NCCNc3ccccn3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1.NCCNc1ccccn1.O=C(O)C(F)(F)F.O=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(F)c2c1=O.O=C(O)c1cn(C2CC2)c2c(F)c(NCCNc3ccccn3)c(F)c(S)c2c1=O.[B].
What is the InChIKey of CID 159393708?
The InChIKey is ZPSUWRIMHAEOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S.C20H17F3N4O3.C20H18F2N4O3S.C13H7F4NO3.C8H10OS.C7H11N3.C6H15N.C2HF3O2.B/c1-38-18-9-5-16(6-10-18)15-39-27-21-25(34(17-7-8-17)14-19(26(21)35)28(36)37)22(29)24(23(27)30)33-13-12-32-20-4-2-3-11-31-20;21-14-13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)16(23)17(15(14)22)26-8-7-25-12-3-1-2-6-24-12;21-14-16(25-8-7-24-12-3-1-2-6-23-12)15(22)19(30)13-17(14)26(10-4-5-10)9-11(18(13)27)20(28)29;14-7-6-11(10(17)9(16)8(7)15)18(4-1-2-4)3-5(12(6)19)13(20)21;1-9-8-4-2-7(6-10)3-5-8;8-4-6-10-7-3-1-2-5-9-7;1-4-7(5-2)6-3;3-2(4,5)1(6)7;/h2-6,9-11,14,17,33H,7-8,12-13,15H2,1H3,(H,31,32)(H,36,37);1-3,6,9-10,26H,4-5,7-8H2,(H,24,25)(H,29,30);1-3,6,9-10,25,30H,4-5,7-8H2,(H,23,24)(H,28,29);3-4H,1-2H2,(H,20,21);2-5,10H,6H2,1H3;1-3,5H,4,6,8H2,(H,9,10);4-6H2,1-3H3;(H,6,7);.
What are the key properties of CID 159393708?
CID 159393708 has a molecular weight of 2222.07 g/mol, XLogP of 19.19, 35 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159393708 is sourced from PubChem (CID 159393708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).