CID 157233457

C227H150Al5BeGaN10O12Zn+2 — CID 157233457

IUPAC—
SMILESCc1cc(-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]
InChIInChI=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
InChIKeyBOBMIQQPDKCFRW-UHFFFAOYSA-F
MW3488.79 g/mol
LogP54.57
Rot. Bonds26

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 NameCID 157233457
PubChem CID157233457
Molecular FormulaC227H150Al5BeGaN10O12Zn+2
Molecular Weight3488.79 g/mol
Exact Mass3483.92
IUPAC Name—
SMILESCc1cc(-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]
InChIInChI=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
InChIKeyBOBMIQQPDKCFRW-UHFFFAOYSA-F
XLogP54.57
TPSA265.60 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003488.79
LogP ≤ 554.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze CID 157233457 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).