CID 158851229

C100H130B2F3N18O28P2+ — CID 158851229

About CID 158851229

CID 158851229 (PubChem CID 158851229) has the molecular formula C100H130B2F3N18O28P2+ and a molecular weight of 2172.80 g/mol.

Molecular Properties

• Compound Name: CID 158851229
• PubChem CID: 158851229
• Molecular Formula: C100H130B2F3N18O28P2+
• Molecular Weight: 2172.80 g/mol
• Exact Mass: 2171.89
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.COc1ccc(C(Nc2ccn([C@@H]3O[C@@](CO)(CN=[N+]=N)[C@@H](C)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(Nc2ccn([C@@H]3O[C@](CN=[N+]=[N-])(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](C)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.[B][B]
• InChI: InChI=1S/C44H54FN6O12P.C32H33FN6O5.C22H34FN6O11P.2CH4.B2/c1-29-36(45)37(63-43(29,25-47-50-46)26-60-64(55,61-27-58-38(52)41(2,3)4)62-28-59-39(53)42(5,6)7)51-24-23-35(48-40(51)54)49-44(30-13-11-10-12-14-30,31-15-19-33(56-8)20-16-31)32-17-21-34(57-9)22-18-32;1-21-28(33)29(44-31(21,20-40)19-35-38-34)39-18-17-27(36-30(39)41)37-32(22-7-5-4-6-8-22,23-9-13-25(42-2)14-10-23)24-11-15-26(43-3)16-12-24;1-20(2,3)17(31)35-11-38-41(34,39-12-36-18(32)21(4,5)6)37-10-22(9-26-28-25)15(30)14(23)16(40-22)29-8-7-13(24)27-19(29)33;;;1-2/h10-24,29,36-37H,25-28H2,1-9H3,(H,48,49,54);4-18,21,28-29,34,40H,19-20H2,1-3H3;7-8,14-16,30H,9-12H2,1-6H3,(H2,24,27,33);2*1H4;/p+1/t29-,36+,37+,43+;21-,28+,29+,31+;14-,15+,16-,22-;;;/m001.../s1
• InChIKey: JIUKWAQAFMPKIT-BMBNTDLCSA-O
• XLogP: 15.78
• TPSA: 602.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 42
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.80
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158851229?

The IUPAC name of CID 158851229 (CID 158851229) is not available.

What is the SMILES notation for CID 158851229?

The canonical SMILES for CID 158851229 is C.C.CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.COc1ccc(C(Nc2ccn([C@@H]3O[C@@](CO)(CN=[N+]=N)[C@@H](C)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(Nc2ccn([C@@H]3O[C@](CN=[N+]=[N-])(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](C)[C@H]3F)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.[B][B].

What is the InChIKey of CID 158851229?

The InChIKey is JIUKWAQAFMPKIT-BMBNTDLCSA-O. The full InChI is InChI=1S/C44H54FN6O12P.C32H33FN6O5.C22H34FN6O11P.2CH4.B2/c1-29-36(45)37(63-43(29,25-47-50-46)26-60-64(55,61-27-58-38(52)41(2,3)4)62-28-59-39(53)42(5,6)7)51-24-23-35(48-40(51)54)49-44(30-13-11-10-12-14-30,31-15-19-33(56-8)20-16-31)32-17-21-34(57-9)22-18-32;1-21-28(33)29(44-31(21,20-40)19-35-38-34)39-18-17-27(36-30(39)41)37-32(22-7-5-4-6-8-22,23-9-13-25(42-2)14-10-23)24-11-15-26(43-3)16-12-24;1-20(2,3)17(31)35-11-38-41(34,39-12-36-18(32)21(4,5)6)37-10-22(9-26-28-25)15(30)14(23)16(40-22)29-8-7-13(24)27-19(29)33;;;1-2/h10-24,29,36-37H,25-28H2,1-9H3,(H,48,49,54);4-18,21,28-29,34,40H,19-20H2,1-3H3;7-8,14-16,30H,9-12H2,1-6H3,(H2,24,27,33);2*1H4;/p+1/t29-,36+,37+,43+;21-,28+,29+,31+;14-,15+,16-,22-;;;/m001.../s1.

What are the key properties of CID 158851229?

CID 158851229 has a molecular weight of 2172.80 g/mol, XLogP of 15.78, 42 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158851229 is sourced from PubChem (CID 158851229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).