About CID 157270162
CID 157270162 (PubChem CID 157270162) has the molecular formula C164H124AlB2N12O3P2
and a molecular weight of 2421.43 g/mol.
Molecular Properties
| Compound Name | CID 157270162 |
|---|
| PubChem CID | 157270162 |
|---|
| Molecular Formula | C164H124AlB2N12O3P2 |
|---|
| Molecular Weight | 2421.43 g/mol |
|---|
| Exact Mass | 2419.94 |
|---|
| IUPAC Name | — |
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| SMILES | C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
|---|
| InChI | InChI=1S/C66H48N4.C44H32N2.C26H20N2.3C9H7NO.CH5BP.Al.BHNP/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;;1-2-3/h1-48H;1-32H;3-16H,1-2H3;3*1-6,11H;3H2,1H3;;3H/q;;;;;;;+3;/p-3 |
|---|
| InChIKey | OANLINQQYKSFIP-UHFFFAOYSA-K |
|---|
| XLogP | 45.14 |
|---|
| TPSA | 123.94 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 184 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2421.43 |
| LogP ≤ 5 | 45.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157270162?
The IUPAC name of CID 157270162 (CID 157270162) is not available.
What is the SMILES notation for CID 157270162?
The canonical SMILES for CID 157270162 is C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157270162?
The InChIKey is OANLINQQYKSFIP-UHFFFAOYSA-K. The full InChI is InChI=1S/C66H48N4.C44H32N2.C26H20N2.3C9H7NO.CH5BP.Al.BHNP/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;;1-2-3/h1-48H;1-32H;3-16H,1-2H3;3*1-6,11H;3H2,1H3;;3H/q;;;;;;;+3;/p-3.
What are the key properties of CID 157270162?
CID 157270162 has a molecular weight of 2421.43 g/mol, XLogP of 45.14, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157270162 is sourced from PubChem (CID 157270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).