CID 158538077

C90H112B2Cl2I3N19O13S — CID 158538077

About CID 158538077

CID 158538077 (PubChem CID 158538077) has the molecular formula C90H112B2Cl2I3N19O13S and a molecular weight of 2174.32 g/mol.

Molecular Properties

• Compound Name: CID 158538077
• PubChem CID: 158538077
• Molecular Formula: C90H112B2Cl2I3N19O13S
• Molecular Weight: 2174.32 g/mol
• Exact Mass: 2172.52
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[2H]CC.[B]=NS
• InChI: InChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C12H10BO3.C10H19NO3.C6H3ClIN3.C2H6.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);1-9,14H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);1-2H3;3H/i;;;;;;1D
• InChIKey: UVPZUQIBQPYWAQ-IDEIXCOCSA-N
• XLogP: 20.68
• TPSA: 384.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.32
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158538077?

The IUPAC name of CID 158538077 (CID 158538077) is not available.

What is the SMILES notation for CID 158538077?

The canonical SMILES for CID 158538077 is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[2H]CC.[B]=NS.

What is the InChIKey of CID 158538077?

The InChIKey is UVPZUQIBQPYWAQ-IDEIXCOCSA-N. The full InChI is InChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C12H10BO3.C10H19NO3.C6H3ClIN3.C2H6.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);1-9,14H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);1-2H3;3H/i;;;;;;1D;.

What are the key properties of CID 158538077?

CID 158538077 has a molecular weight of 2174.32 g/mol, XLogP of 20.68, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158538077 is sourced from PubChem (CID 158538077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).