CID 167588482

C109H125BClN18O12 — CID 167588482

About CID 167588482

CID 167588482 (PubChem CID 167588482) has the molecular formula C109H125BClN18O12 and a molecular weight of 1925.58 g/mol.

Molecular Properties

• Compound Name: CID 167588482
• PubChem CID: 167588482
• Molecular Formula: C109H125BClN18O12
• Molecular Weight: 1925.58 g/mol
• Exact Mass: 1923.95
• IUPAC Name: —
• SMILES: CC1C(c2ccccc2)CC(N)C(=O)N1CCCCCN(C)C/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2.CC1C(c2ccccc2)CC(N[B]C=O)C(=O)N1CCCCCN(C)C/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.Cl
• InChI: InChI=1S/C37H42BN6O5.C36H42N6O4.C36H40N6O3.ClH/c1-24-29(26-11-5-3-6-12-26)18-31(42-38-23-45)34(46)44(24)15-8-4-7-13-43(2)14-9-10-25-16-30-33(40-21-25)41-36(49)37(30)19-27-17-28(35(47)48)22-39-32(27)20-37;1-23-28(25-11-5-3-6-12-25)18-30(37)33(43)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(39-21-24)40-35(46)36(29)19-26-17-27(34(44)45)22-38-31(26)20-36;1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36;/h3,5-6,9-12,16-17,21-24,29,31,42H,4,7-8,13-15,18-20H2,1-2H3,(H,47,48)(H,40,41,49);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20,37H2,1-2H3,(H,44,45)(H,39,40,46);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);1H/b3*10-9+;/t24?,29?,31?,37-;2*23?,28?,30?,36-;/m000./s1
• InChIKey: PYVWFDWYOITYPZ-MSVGZJEKSA-N
• XLogP: 11.98
• TPSA: 394.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.58
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 167588482?

The IUPAC name of CID 167588482 (CID 167588482) is not available.

What is the SMILES notation for CID 167588482?

The canonical SMILES for CID 167588482 is CC1C(c2ccccc2)CC(N)C(=O)N1CCCCCN(C)C/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2.CC1C(c2ccccc2)CC(N[B]C=O)C(=O)N1CCCCCN(C)C/C=C/c1cnc2c(c1)[C@@]1(Cc3cc(C(=O)O)cnc3C1)C(=O)N2.CC1C(c2ccccc2)CC2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/CN(C)CCCCCN1C2=O.Cl.

What is the InChIKey of CID 167588482?

The InChIKey is PYVWFDWYOITYPZ-MSVGZJEKSA-N. The full InChI is InChI=1S/C37H42BN6O5.C36H42N6O4.C36H40N6O3.ClH/c1-24-29(26-11-5-3-6-12-26)18-31(42-38-23-45)34(46)44(24)15-8-4-7-13-43(2)14-9-10-25-16-30-33(40-21-25)41-36(49)37(30)19-27-17-28(35(47)48)22-39-32(27)20-37;1-23-28(25-11-5-3-6-12-25)18-30(37)33(43)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(39-21-24)40-35(46)36(29)19-26-17-27(34(44)45)22-38-31(26)20-36;1-23-28(25-11-5-3-6-12-25)18-30-34(44)42(23)15-8-4-7-13-41(2)14-9-10-24-16-29-32(38-21-24)40-35(45)36(29)19-26-17-27(33(43)39-30)22-37-31(26)20-36;/h3,5-6,9-12,16-17,21-24,29,31,42H,4,7-8,13-15,18-20H2,1-2H3,(H,47,48)(H,40,41,49);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20,37H2,1-2H3,(H,44,45)(H,39,40,46);3,5-6,9-12,16-17,21-23,28,30H,4,7-8,13-15,18-20H2,1-2H3,(H,39,43)(H,38,40,45);1H/b3*10-9+;/t24?,29?,31?,37-;2*23?,28?,30?,36-;/m000./s1.

What are the key properties of CID 167588482?

CID 167588482 has a molecular weight of 1925.58 g/mol, XLogP of 11.98, 26 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167588482 is sourced from PubChem (CID 167588482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).