CID 159734316

C99H109B34N19O11 — CID 159734316

About CID 159734316

CID 159734316 (PubChem CID 159734316) has the molecular formula C99H109B34N19O11 and a molecular weight of 2108.69 g/mol.

Molecular Properties

• Compound Name: CID 159734316
• PubChem CID: 159734316
• Molecular Formula: C99H109B34N19O11
• Molecular Weight: 2108.69 g/mol
• Exact Mass: 2114.17
• IUPAC Name: —
• SMILES: C.CCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.CCOC(=O)C(C)N(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3ccn(C)c3)nc2c1.COc1cc(OC)cc(N(CCCNCC(C)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cn1ccc(-c2cnc3ccc(N(CC4CC4)c4cc(O)cc(O)c4)cc3n2)c1.[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/C26H30N6O3.C26H28N4O4.C23H25N5O2.C23H22N4O2.CH4.B34/c1-18(33)14-27-8-5-9-32(21-10-22(34-3)13-23(11-21)35-4)20-6-7-24-25(12-20)30-26(16-28-24)19-15-29-31(2)17-19;1-6-34-26(31)17(2)30(20-11-21(32-4)14-22(12-20)33-5)19-7-8-23-24(13-19)28-25(15-27-23)18-9-10-29(3)16-18;1-5-8-28(18-9-19(29-3)12-20(10-18)30-4)17-6-7-21-22(11-17)26-23(14-24-21)16-13-25-27(2)15-16;1-26-7-6-16(14-26)23-12-24-21-5-4-17(10-22(21)25-23)27(13-15-2-3-15)18-8-19(28)11-20(29)9-18;;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h6-7,10-13,15-17,27H,5,8-9,14H2,1-4H3;7-17H,6H2,1-5H3;6-7,9-15H,5,8H2,1-4H3;4-12,14-15,28-29H,2-3,13H2,1H3;1H4
• InChIKey: QPMRBXYYHCQJJI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 312.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159734316?

The IUPAC name of CID 159734316 (CID 159734316) is not available.

What is the SMILES notation for CID 159734316?

The canonical SMILES for CID 159734316 is C.CCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.CCOC(=O)C(C)N(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3ccn(C)c3)nc2c1.COc1cc(OC)cc(N(CCCNCC(C)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cn1ccc(-c2cnc3ccc(N(CC4CC4)c4cc(O)cc(O)c4)cc3n2)c1.[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 159734316?

The InChIKey is QPMRBXYYHCQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.C26H28N4O4.C23H25N5O2.C23H22N4O2.CH4.B34/c1-18(33)14-27-8-5-9-32(21-10-22(34-3)13-23(11-21)35-4)20-6-7-24-25(12-20)30-26(16-28-24)19-15-29-31(2)17-19;1-6-34-26(31)17(2)30(20-11-21(32-4)14-22(12-20)33-5)19-7-8-23-24(13-19)28-25(15-27-23)18-9-10-29(3)16-18;1-5-8-28(18-9-19(29-3)12-20(10-18)30-4)17-6-7-21-22(11-17)26-23(14-24-21)16-13-25-27(2)15-16;1-26-7-6-16(14-26)23-12-24-21-5-4-17(10-22(21)25-23)27(13-15-2-3-15)18-8-19(28)11-20(29)9-18;;1-19(2)28(20(3)4)32(27(17)18)34(31(25(13)14)26(15)16)33(29(21(5)6)22(7)8)30(23(9)10)24(11)12/h6-7,10-13,15-17,27H,5,8-9,14H2,1-4H3;7-17H,6H2,1-5H3;6-7,9-15H,5,8H2,1-4H3;4-12,14-15,28-29H,2-3,13H2,1H3;1H4;.

What are the key properties of CID 159734316?

CID 159734316 has a molecular weight of 2108.69 g/mol, XLogP of 5.38, 46 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159734316 is sourced from PubChem (CID 159734316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).