CID 158902791

C182H173B4N6O20 — CID 158902791

About CID 158902791

CID 158902791 (PubChem CID 158902791) has the molecular formula C182H173B4N6O20 and a molecular weight of 2807.66 g/mol.

Molecular Properties

• Compound Name: CID 158902791
• PubChem CID: 158902791
• Molecular Formula: C182H173B4N6O20
• Molecular Weight: 2807.66 g/mol
• Exact Mass: 2806.31
• IUPAC Name: —
• SMILES: CN(Cc1c2ccccc2c(COCc2ccccc2B(O)O)c2ccccc12)C(=O)c1ccc(C(=O)N(C)Cc2c3ccccc3c(COCc3ccccc3O[B]O)c3ccccc23)c(C(C)(C)C)c1.Cc1ccc(COCc2c3ccccc3c(CN(C)C(=O)c3ccc(C(=O)N(C)Cc4c5ccccc5c(COCc5ccc(O[B]O)cc5)c5ccccc45)cc3C(C)(C)C)c3ccccc23)cc1.Cc1cccc(COCc2c3ccccc3c(CN(C)C(=O)c3ccc(C(=O)N(C)Cc4c5ccccc5c(COCc5cccc(O[B]O)c5)c5ccccc45)cc3C(C)(C)C)c3ccccc23)c1
• InChI: InChI=1S/2C61H58BN2O6.C60H57B2N2O8/c1-40-17-15-18-41(31-40)36-68-38-56-51-27-13-9-23-47(51)55(48-24-10-14-28-52(48)56)35-64(6)60(66)53-30-29-43(33-58(53)61(2,3)4)59(65)63(5)34-54-45-21-7-11-25-49(45)57(50-26-12-8-22-46(50)54)39-69-37-42-19-16-20-44(32-42)70-62-67;1-40-23-25-41(26-24-40)36-68-38-56-51-21-13-9-17-47(51)55(48-18-10-14-22-52(48)56)35-64(6)60(66)53-32-29-43(33-58(53)61(2,3)4)59(65)63(5)34-54-45-15-7-11-19-49(45)57(50-20-12-8-16-46(50)54)39-69-37-42-27-30-44(31-28-42)70-62-67;1-60(2,3)55-32-39(58(65)63(4)33-51-42-20-8-12-24-46(42)53(47-25-13-9-21-43(47)51)37-70-35-40-18-6-16-28-56(40)62(68)69)30-31-50(55)59(66)64(5)34-52-44-22-10-14-26-48(44)54(49-27-15-11-23-45(49)52)38-71-36-41-19-7-17-29-57(41)72-61-67/h2*7-33,67H,34-39H2,1-6H3;6-32,67-69H,33-38H2,1-5H3
• InChIKey: DYQHPIIFVQYIEK-UHFFFAOYSA-N
• XLogP: 35.74
• TPSA: 306.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2807.66
LogP ≤ 5	35.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158902791?

The IUPAC name of CID 158902791 (CID 158902791) is not available.

What is the SMILES notation for CID 158902791?

The canonical SMILES for CID 158902791 is CN(Cc1c2ccccc2c(COCc2ccccc2B(O)O)c2ccccc12)C(=O)c1ccc(C(=O)N(C)Cc2c3ccccc3c(COCc3ccccc3O[B]O)c3ccccc23)c(C(C)(C)C)c1.Cc1ccc(COCc2c3ccccc3c(CN(C)C(=O)c3ccc(C(=O)N(C)Cc4c5ccccc5c(COCc5ccc(O[B]O)cc5)c5ccccc45)cc3C(C)(C)C)c3ccccc23)cc1.Cc1cccc(COCc2c3ccccc3c(CN(C)C(=O)c3ccc(C(=O)N(C)Cc4c5ccccc5c(COCc5cccc(O[B]O)c5)c5ccccc45)cc3C(C)(C)C)c3ccccc23)c1.

What is the InChIKey of CID 158902791?

The InChIKey is DYQHPIIFVQYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C61H58BN2O6.C60H57B2N2O8/c1-40-17-15-18-41(31-40)36-68-38-56-51-27-13-9-23-47(51)55(48-24-10-14-28-52(48)56)35-64(6)60(66)53-30-29-43(33-58(53)61(2,3)4)59(65)63(5)34-54-45-21-7-11-25-49(45)57(50-26-12-8-22-46(50)54)39-69-37-42-19-16-20-44(32-42)70-62-67;1-40-23-25-41(26-24-40)36-68-38-56-51-21-13-9-17-47(51)55(48-18-10-14-22-52(48)56)35-64(6)60(66)53-32-29-43(33-58(53)61(2,3)4)59(65)63(5)34-54-45-15-7-11-19-49(45)57(50-20-12-8-16-46(50)54)39-69-37-42-27-30-44(31-28-42)70-62-67;1-60(2,3)55-32-39(58(65)63(4)33-51-42-20-8-12-24-46(42)53(47-25-13-9-21-43(47)51)37-70-35-40-18-6-16-28-56(40)62(68)69)30-31-50(55)59(66)64(5)34-52-44-22-10-14-26-48(44)54(49-27-15-11-23-45(49)52)38-71-36-41-19-7-17-29-57(41)72-61-67/h2*7-33,67H,34-39H2,1-6H3;6-32,67-69H,33-38H2,1-5H3.

What are the key properties of CID 158902791?

CID 158902791 has a molecular weight of 2807.66 g/mol, XLogP of 35.74, 49 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158902791 is sourced from PubChem (CID 158902791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).