CID 157233457

C227H150Al5BeGaN10O12Zn+2 — CID 157233457

About CID 157233457

CID 157233457 (PubChem CID 157233457) has the molecular formula C227H150Al5BeGaN10O12Zn+2 and a molecular weight of 3488.79 g/mol.

Molecular Properties

• Compound Name: CID 157233457
• PubChem CID: 157233457
• Molecular Formula: C227H150Al5BeGaN10O12Zn+2
• Molecular Weight: 3488.79 g/mol
• Exact Mass: 3483.92
• IUPAC Name: —
• SMILES: Cc1cc(-c2cccc3ccccc23)c2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.Oc1cc(-c2cccc3ccccc23)c2ccccc2c1-c1nc2ccccc2o1.[AlH]Oc1cc(-c2cccc3ccccc23)c2ccccc2c1-c1nc2ccccc2n1-c1ccccc1.[AlH]Oc1ccc(-c2cccc3ccccc23)c2ccc3cccnc3c12.[AlH]Oc1ccccc1-c1nnc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)o1.[Be+2].[GaH]Oc1ccc(-c2cccc3ccccc23)c2ccc3cccnc3c12.[O-]c1ccc(-c2cccc3ccccc23)c2ccc3ccc[nH+]c3c12.[Zn]
• InChI: InChI=1S/C33H22N2O.C28H18N2O2.C27H17NO2.3C23H15NO.C20H15NO.2C20H14O.C10H9NO.5Al.Be.Ga.Zn.4H/c36-31-21-28(25-18-10-12-22-11-4-5-15-24(22)25)26-16-6-7-17-27(26)32(31)33-34-29-19-8-9-20-30(29)35(33)23-13-2-1-3-14-23;31-26-15-6-5-13-25(26)28-30-29-27(32-28)24-17-16-23(21-11-3-4-12-22(21)24)20-14-7-9-18-8-1-2-10-19(18)20;29-24-16-22(19-13-7-9-17-8-1-2-10-18(17)19)20-11-3-4-12-21(20)26(24)27-28-23-14-5-6-15-25(23)30-27;3*25-21-13-12-19(18-9-3-6-15-5-1-2-8-17(15)18)20-11-10-16-7-4-14-24-23(16)22(20)21;1-13-12-18(17-10-5-11-21-19(17)20(13)22)16-9-4-7-14-6-2-3-8-15(14)16;2*21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;1-7-4-5-8-3-2-6-11-9(8)10(7)12;;;;;;;;;;;;/h1-21,36H;1-17,31H;1-16,29H;3*1-14,25H;2-12,22H,1H3;2*1-13,21H;2-6,12H,1H3;;;;;;;;;;;;/q;;;;;;;;;;3*+1;3*+2;+1;;;;;/p-8
• InChIKey: BOBMIQQPDKCFRW-UHFFFAOYSA-F
• XLogP: 54.57
• TPSA: 265.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3488.79
LogP ≤ 5	54.57
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 157233457?

The IUPAC name of CID 157233457 (CID 157233457) is not available.

What is the SMILES notation for CID 157233457?

The canonical SMILES for CID 157233457 is Cc1cc(-c2cccc3ccccc23)c2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.Oc1cc(-c2cccc3ccccc23)c2ccccc2c1-c1nc2ccccc2o1.[AlH]Oc1cc(-c2cccc3ccccc23)c2ccccc2c1-c1nc2ccccc2n1-c1ccccc1.[AlH]Oc1ccc(-c2cccc3ccccc23)c2ccc3cccnc3c12.[AlH]Oc1ccccc1-c1nnc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)o1.[Be+2].[GaH]Oc1ccc(-c2cccc3ccccc23)c2ccc3cccnc3c12.[O-]c1ccc(-c2cccc3ccccc23)c2ccc3ccc[nH+]c3c12.[Zn].

What is the InChIKey of CID 157233457?

The InChIKey is BOBMIQQPDKCFRW-UHFFFAOYSA-F. The full InChI is InChI=1S/C33H22N2O.C28H18N2O2.C27H17NO2.3C23H15NO.C20H15NO.2C20H14O.C10H9NO.5Al.Be.Ga.Zn.4H/c36-31-21-28(25-18-10-12-22-11-4-5-15-24(22)25)26-16-6-7-17-27(26)32(31)33-34-29-19-8-9-20-30(29)35(33)23-13-2-1-3-14-23;31-26-15-6-5-13-25(26)28-30-29-27(32-28)24-17-16-23(21-11-3-4-12-22(21)24)20-14-7-9-18-8-1-2-10-19(18)20;29-24-16-22(19-13-7-9-17-8-1-2-10-18(17)19)20-11-3-4-12-21(20)26(24)27-28-23-14-5-6-15-25(23)30-27;3*25-21-13-12-19(18-9-3-6-15-5-1-2-8-17(15)18)20-11-10-16-7-4-14-24-23(16)22(20)21;1-13-12-18(17-10-5-11-21-19(17)20(13)22)16-9-4-7-14-6-2-3-8-15(14)16;2*21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;1-7-4-5-8-3-2-6-11-9(8)10(7)12;;;;;;;;;;;;/h1-21,36H;1-17,31H;1-16,29H;3*1-14,25H;2-12,22H,1H3;2*1-13,21H;2-6,12H,1H3;;;;;;;;;;;;/q;;;;;;;;;;3*+1;3*+2;+1;;;;;/p-8.

What are the key properties of CID 157233457?

CID 157233457 has a molecular weight of 3488.79 g/mol, XLogP of 54.57, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157233457 is sourced from PubChem (CID 157233457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).