About CID 157103360
CID 157103360 (PubChem CID 157103360) has the molecular formula C184H122AlN10O
and a molecular weight of 2516.05 g/mol.
Molecular Properties
| Compound Name | CID 157103360 |
|---|
| PubChem CID | 157103360 |
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| Molecular Formula | C184H122AlN10O |
|---|
| Molecular Weight | 2516.05 g/mol |
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| Exact Mass | 2513.96 |
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| IUPAC Name | — |
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| SMILES | [AlH]Oc1cccc2cccnc12.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccccc2-n2c(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1 |
|---|
| InChI | InChI=1S/C50H34N4.C43H28N2.C42H26.C40H27N3.C9H7NO.Al.H/c1-3-15-37(16-4-1)41-19-7-11-23-45(41)53-47-25-13-9-21-43(47)51-49(53)39-31-27-35(28-32-39)36-29-33-40(34-30-36)50-52-44-22-10-14-26-48(44)54(50)46-24-12-8-20-42(46)38-17-5-2-6-18-38;1-2-13-31(14-3-1)43-44-39-20-10-11-21-40(39)45(43)34-26-24-30(25-27-34)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-23-22-29-12-4-5-15-32(29)28-33;1-2-8-28-23-31(16-15-27(28)7-1)33-20-19-32-24-30(17-18-34(32)25-33)29-9-5-10-35(26-29)36-21-22-41-38-12-4-3-11-37(38)40-14-6-13-39(36)42(40)41;1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-34H;1-28H;1-26H;1-27H;1-6,11H;;/q;;;;;+1;/p-1 |
|---|
| InChIKey | AGADSKRNETVIHW-UHFFFAOYSA-M |
|---|
| XLogP | 47.65 |
|---|
| TPSA | 106.29 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 196 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2516.05 |
| LogP ≤ 5 | 47.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157103360?
The IUPAC name of CID 157103360 (CID 157103360) is not available.
What is the SMILES notation for CID 157103360?
The canonical SMILES for CID 157103360 is [AlH]Oc1cccc2cccnc12.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccccc2-n2c(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1.
What is the InChIKey of CID 157103360?
The InChIKey is AGADSKRNETVIHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H34N4.C43H28N2.C42H26.C40H27N3.C9H7NO.Al.H/c1-3-15-37(16-4-1)41-19-7-11-23-45(41)53-47-25-13-9-21-43(47)51-49(53)39-31-27-35(28-32-39)36-29-33-40(34-30-36)50-52-44-22-10-14-26-48(44)54(50)46-24-12-8-20-42(46)38-17-5-2-6-18-38;1-2-13-31(14-3-1)43-44-39-20-10-11-21-40(39)45(43)34-26-24-30(25-27-34)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-23-22-29-12-4-5-15-32(29)28-33;1-2-8-28-23-31(16-15-27(28)7-1)33-20-19-32-24-30(17-18-34(32)25-33)29-9-5-10-35(26-29)36-21-22-41-38-12-4-3-11-37(38)40-14-6-13-39(36)42(40)41;1-3-12-29(13-4-1)36-27-37(42-40(41-36)30-14-5-2-6-15-30)32-17-11-16-31(26-32)28-22-24-33(25-23-28)43-38-20-9-7-18-34(38)35-19-8-10-21-39(35)43;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-34H;1-28H;1-26H;1-27H;1-6,11H;;/q;;;;;+1;/p-1.
What are the key properties of CID 157103360?
CID 157103360 has a molecular weight of 2516.05 g/mol, XLogP of 47.65, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157103360 is sourced from PubChem (CID 157103360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).