CID 167568691

C132H98B2Cl3N12O9V — CID 167568691

About CID 167568691

CID 167568691 (PubChem CID 167568691) has the molecular formula C132H98B2Cl3N12O9V and a molecular weight of 2175.24 g/mol.

Molecular Properties

• Compound Name: CID 167568691
• PubChem CID: 167568691
• Molecular Formula: C132H98B2Cl3N12O9V
• Molecular Weight: 2175.24 g/mol
• Exact Mass: 2172.63
• IUPAC Name: —
• SMILES: C1CCOC1.C1CCOC1.CC1(C)OB(c2ccc(Cl)c3oc4cc5cnccc5cc4c23)OC1(C)C.Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1oc1cc3cnccc3cc12.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.O[B]Oc1ccc2c(ccc3ccccc32)c1.[V].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)c4oc5cc6cnccc6cc5c34)n2)cc1
• InChI: InChI=1S/C44H26N4O.C30H17ClN4O.C21H19BClNO3.C15H10ClN3.C14H10BO2.2C4H8O.V/c1-3-10-28(11-4-1)42-46-43(29-12-5-2-6-13-29)48-44(47-42)37-20-19-36(32-17-18-35-31(23-32)16-15-27-9-7-8-14-34(27)35)41-40(37)38-24-30-21-22-45-26-33(30)25-39(38)49-41;31-24-12-11-22(26-23-15-20-13-14-32-17-21(20)16-25(23)36-27(24)26)30-34-28(18-7-3-1-4-8-18)33-29(35-30)19-9-5-2-6-10-19;1-20(2)21(3,4)27-22(26-20)15-5-6-16(23)19-18(15)14-9-12-7-8-24-11-13(12)10-17(14)25-19;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;16-15-17-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14;2*1-2-4-5-3-1;/h1-26H;1-17H;5-11H,1-4H3;1-10H;1-9,16H;2*1-4H2
• InChIKey: IFIHLMRBVFKFOJ-UHFFFAOYSA-N
• XLogP: 32.70
• TPSA: 260.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.24
LogP ≤ 5	32.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167568691?

The IUPAC name of CID 167568691 (CID 167568691) is not available.

What is the SMILES notation for CID 167568691?

The canonical SMILES for CID 167568691 is C1CCOC1.C1CCOC1.CC1(C)OB(c2ccc(Cl)c3oc4cc5cnccc5cc4c23)OC1(C)C.Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1oc1cc3cnccc3cc12.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.O[B]Oc1ccc2c(ccc3ccccc32)c1.[V].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)c4oc5cc6cnccc6cc5c34)n2)cc1.

What is the InChIKey of CID 167568691?

The InChIKey is IFIHLMRBVFKFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O.C30H17ClN4O.C21H19BClNO3.C15H10ClN3.C14H10BO2.2C4H8O.V/c1-3-10-28(11-4-1)42-46-43(29-12-5-2-6-13-29)48-44(47-42)37-20-19-36(32-17-18-35-31(23-32)16-15-27-9-7-8-14-34(27)35)41-40(37)38-24-30-21-22-45-26-33(30)25-39(38)49-41;31-24-12-11-22(26-23-15-20-13-14-32-17-21(20)16-25(23)36-27(24)26)30-34-28(18-7-3-1-4-8-18)33-29(35-30)19-9-5-2-6-10-19;1-20(2)21(3,4)27-22(26-20)15-5-6-16(23)19-18(15)14-9-12-7-8-24-11-13(12)10-17(14)25-19;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;16-15-17-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14;2*1-2-4-5-3-1;/h1-26H;1-17H;5-11H,1-4H3;1-10H;1-9,16H;2*1-4H2;.

What are the key properties of CID 167568691?

CID 167568691 has a molecular weight of 2175.24 g/mol, XLogP of 32.70, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167568691 is sourced from PubChem (CID 167568691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).