About CID 158585643
CID 158585643 (PubChem CID 158585643) has the molecular formula C178H127AlBIrN13O3P-
and a molecular weight of 2757.05 g/mol.
Molecular Properties
| Compound Name | CID 158585643 |
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| PubChem CID | 158585643 |
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| Molecular Formula | C178H127AlBIrN13O3P- |
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| Molecular Weight | 2757.05 g/mol |
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| Exact Mass | 2755.95 |
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| IUPAC Name | — |
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| SMILES | [H]/P=N/[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.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 |
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| InChI | InChI=1S/C66H48N4.C44H32N2.C30H20N2.C11H8N.3C9H7NO.Al.BHNP.Ir/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;1-3-11-21(12-4-1)31-27-18-10-8-16-25(27)29-28(31)20-19-24-23-15-7-9-17-26(23)32(30(24)29)22-13-5-2-6-14-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-2-3;/h1-48H;1-32H;1-20H;1-6,8-9H;3*1-6,11H;;3H;/q;;;-1;;;;+3;;/p-3 |
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| InChIKey | AKARSJGVCQYMOJ-UHFFFAOYSA-K |
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| XLogP | 48.30 |
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| TPSA | 120.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 198 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2757.05 |
| LogP ≤ 5 | 48.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158585643?
The IUPAC name of CID 158585643 (CID 158585643) is not available.
What is the SMILES notation for CID 158585643?
The canonical SMILES for CID 158585643 is [H]/P=N/[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.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 158585643?
The InChIKey is AKARSJGVCQYMOJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C66H48N4.C44H32N2.C30H20N2.C11H8N.3C9H7NO.Al.BHNP.Ir/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;1-3-11-21(12-4-1)31-27-18-10-8-16-25(27)29-28(31)20-19-24-23-15-7-9-17-26(23)32(30(24)29)22-13-5-2-6-14-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-2-3;/h1-48H;1-32H;1-20H;1-6,8-9H;3*1-6,11H;;3H;/q;;;-1;;;;+3;;/p-3.
What are the key properties of CID 158585643?
CID 158585643 has a molecular weight of 2757.05 g/mol, XLogP of 48.30, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158585643 is sourced from PubChem (CID 158585643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).