About CID 158331712
CID 158331712 (PubChem CID 158331712) has the molecular formula C169H121LiN21OP2+
and a molecular weight of 2535.89 g/mol.
Molecular Properties
| Compound Name | CID 158331712 |
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| PubChem CID | 158331712 |
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| Molecular Formula | C169H121LiN21OP2+ |
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| Molecular Weight | 2535.89 g/mol |
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| Exact Mass | 2534.00 |
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| IUPAC Name | — |
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| SMILES | Cc1cccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]PN([2H])[3H].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[2H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1 |
|---|
| InChI | InChI=1S/C64H54N4.C44H32N2.C34H22.C18N12.C9H7NO.Li.H4NP.H2NP/c1-47-15-11-23-61(43-47)67(62-24-12-16-48(2)44-62)59-39-35-57(36-40-59)65(53-19-7-5-8-20-53)55-31-27-51(28-32-55)52-29-33-56(34-30-52)66(54-21-9-6-10-22-54)58-37-41-60(42-38-58)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;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;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;;2*1-2/h5-46H,1-4H3;1-32H;1-22H;;1-6,11H;;1-2H2;1-2H/q;;;;;+1;;/i;;;;;;2D;/hTD2 |
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| InChIKey | GQCAWHXHFFNXEV-HZCDWQNASA-N |
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| XLogP | 41.84 |
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| TPSA | 268.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 194 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2535.89 |
| LogP ≤ 5 | 41.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 158331712?
The IUPAC name of CID 158331712 (CID 158331712) is not available.
What is the SMILES notation for CID 158331712?
The canonical SMILES for CID 158331712 is Cc1cccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]PN([2H])[3H].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[2H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1.
What is the InChIKey of CID 158331712?
The InChIKey is GQCAWHXHFFNXEV-HZCDWQNASA-N. The full InChI is InChI=1S/C64H54N4.C44H32N2.C34H22.C18N12.C9H7NO.Li.H4NP.H2NP/c1-47-15-11-23-61(43-47)67(62-24-12-16-48(2)44-62)59-39-35-57(36-40-59)65(53-19-7-5-8-20-53)55-31-27-51(28-32-55)52-29-33-56(34-30-52)66(54-21-9-6-10-22-54)58-37-41-60(42-38-58)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;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;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;;2*1-2/h5-46H,1-4H3;1-32H;1-22H;;1-6,11H;;1-2H2;1-2H/q;;;;;+1;;/i;;;;;;2D;/hTD2.
What are the key properties of CID 158331712?
CID 158331712 has a molecular weight of 2535.89 g/mol, XLogP of 41.84, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158331712 is sourced from PubChem (CID 158331712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).