CID 162151090

C65H79B54Br2N10O16S3 — CID 162151090

About CID 162151090

CID 162151090 (PubChem CID 162151090) has the molecular formula C65H79B54Br2N10O16S3 and a molecular weight of 2096.26 g/mol.

Molecular Properties

• Compound Name: CID 162151090
• PubChem CID: 162151090
• Molecular Formula: C65H79B54Br2N10O16S3
• Molecular Weight: 2096.26 g/mol
• Exact Mass: 2103.82
• IUPAC Name: —
• SMILES: C.CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CS(=O)(=O)OCCc1ncc(Br)cc1NC(=O)OC1CCOCC1.O=C(OC1CCOCC1)N1CCc2ncc(Br)cc21.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C22H22N4O4S.C15H19BN2O3S.C14H19BrN2O6S.C13H15BrN2O3.CH4.B53/c1-13(27)24-21-25-18-3-2-14(11-20(18)31-21)15-10-19-17(23-12-15)4-7-26(19)22(28)30-16-5-8-29-9-6-16;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-24(19,20)22-7-4-12-13(8-10(15)9-16-12)17-14(18)23-11-2-5-21-6-3-11;14-9-7-12-11(15-8-9)1-4-16(12)13(17)19-10-2-5-18-6-3-10;;1-28-42(29(2)3)49(43(30(4)5)31(6)7)52(48(40(24)25)41(26)27)53(50(44(32(8)9)33(10)11)45(34(12)13)35(14)15)51(46(36(16)17)37(18)19)47(38(20)21)39(22)23/h2-3,10-12,16H,4-9H2,1H3,(H,24,25,27);6-8H,1-5H3,(H,17,18,19);8-9,11H,2-7H2,1H3,(H,17,18);7-8,10H,1-6H2;1H4
• InChIKey: ZZGVCTPSQBVDKC-UHFFFAOYSA-N
• XLogP: -8.39
• TPSA: 309.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2096.26
LogP ≤ 5	-8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162151090?

The IUPAC name of CID 162151090 (CID 162151090) is not available.

What is the SMILES notation for CID 162151090?

The canonical SMILES for CID 162151090 is C.CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CS(=O)(=O)OCCc1ncc(Br)cc1NC(=O)OC1CCOCC1.O=C(OC1CCOCC1)N1CCc2ncc(Br)cc21.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 162151090?

The InChIKey is ZZGVCTPSQBVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S.C15H19BN2O3S.C14H19BrN2O6S.C13H15BrN2O3.CH4.B53/c1-13(27)24-21-25-18-3-2-14(11-20(18)31-21)15-10-19-17(23-12-15)4-7-26(19)22(28)30-16-5-8-29-9-6-16;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-24(19,20)22-7-4-12-13(8-10(15)9-16-12)17-14(18)23-11-2-5-21-6-3-11;14-9-7-12-11(15-8-9)1-4-16(12)13(17)19-10-2-5-18-6-3-10;;1-28-42(29(2)3)49(43(30(4)5)31(6)7)52(48(40(24)25)41(26)27)53(50(44(32(8)9)33(10)11)45(34(12)13)35(14)15)51(46(36(16)17)37(18)19)47(38(20)21)39(22)23/h2-3,10-12,16H,4-9H2,1H3,(H,24,25,27);6-8H,1-5H3,(H,17,18,19);8-9,11H,2-7H2,1H3,(H,17,18);7-8,10H,1-6H2;1H4;.

What are the key properties of CID 162151090?

CID 162151090 has a molecular weight of 2096.26 g/mol, XLogP of -8.39, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162151090 is sourced from PubChem (CID 162151090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).