About CID 157429930
CID 157429930 (PubChem CID 157429930) has the molecular formula C157H119Al2N17O3-2
and a molecular weight of 2345.76 g/mol.
Molecular Properties
| Compound Name | CID 157429930 |
|---|
| PubChem CID | 157429930 |
|---|
| Molecular Formula | C157H119Al2N17O3-2 |
|---|
| Molecular Weight | 2345.76 g/mol |
|---|
| Exact Mass | 2343.93 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccc(O[AlH-]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH2-]Oc1cccc2cccnc12.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc2nc(-c3ccc4nc(-c5ccc6ccccc6n5)cn4c3)ccc2c1 |
|---|
| InChI | InChI=1S/C45H30N6.C30H27N3.C26H20N2.C25H16N4.C12H10O.C10H9NO.C9H7NO.2Al.3H/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-7-20-17(5-1)9-12-22(26-20)19-11-14-25-28-24(16-29(25)15-19)23-13-10-18-6-2-4-8-21(18)27-23;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-30H;4-21H,1-3H3;3-16H,1-2H3;1-16H;1-9,13H;2-6,12H,1H3;1-6,11H;;;;;/q;;;;;;;;+1;;;/p-3 |
|---|
| InChIKey | LBYROTHXZWYEBE-UHFFFAOYSA-K |
|---|
| XLogP | 36.86 |
|---|
| TPSA | 206.50 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 179 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2345.76 |
| LogP ≤ 5 | 36.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 157429930?
The IUPAC name of CID 157429930 (CID 157429930) is not available.
What is the SMILES notation for CID 157429930?
The canonical SMILES for CID 157429930 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccc(O[AlH-]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH2-]Oc1cccc2cccnc12.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc2nc(-c3ccc4nc(-c5ccc6ccccc6n5)cn4c3)ccc2c1.
What is the InChIKey of CID 157429930?
The InChIKey is LBYROTHXZWYEBE-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H30N6.C30H27N3.C26H20N2.C25H16N4.C12H10O.C10H9NO.C9H7NO.2Al.3H/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-7-20-17(5-1)9-12-22(26-20)19-11-14-25-28-24(16-29(25)15-19)23-13-10-18-6-2-4-8-21(18)27-23;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-30H;4-21H,1-3H3;3-16H,1-2H3;1-16H;1-9,13H;2-6,12H,1H3;1-6,11H;;;;;/q;;;;;;;;+1;;;/p-3.
What are the key properties of CID 157429930?
CID 157429930 has a molecular weight of 2345.76 g/mol, XLogP of 36.86, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157429930 is sourced from PubChem (CID 157429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).