About CID 158503899
CID 158503899 (PubChem CID 158503899) has the molecular formula C141H105Cu4N27OPSi
and a molecular weight of 2506.82 g/mol.
Molecular Properties
| Compound Name | CID 158503899 |
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| PubChem CID | 158503899 |
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| Molecular Formula | C141H105Cu4N27OPSi |
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| Molecular Weight | 2506.82 g/mol |
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| Exact Mass | 2502.57 |
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| IUPAC Name | — |
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| SMILES | CC(=[N-])C1CCCc2cc3c4ccccc4n(-c4nc5c(-c6ccccn6)cccc5o4)c3nc21.CN1CCN(c2ccccn2)c2nc3n(c21)N(C)CCN3c1ccc2cccc(-c3[c-]cc4ccccc4c3)c2n1.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Cu+].[Cu+].[Cu+].[Cu+] |
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| InChI | InChI=1S/C41H26N6P.C38H28N8Si.C33H29N8.C29H22N5O.4Cu/c1-45-33-15-7-2-10-26(33)22-37(45)48-21-20-25-18-19-36(43-41(25)48)46-35-17-9-6-13-29(35)32-23-31-28-12-4-5-14-30(28)39(38(31)44-40(32)46)47-34-16-8-3-11-27(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-37-18-20-39(28-12-5-6-17-34-28)31-32(37)41-33(36-31)40(21-19-38(41)2)29-16-15-24-10-7-11-27(30(24)35-29)26-14-13-23-8-3-4-9-25(23)22-26;1-17(30)19-10-6-8-18-16-22-20-9-2-3-13-24(20)34(28(22)32-26(18)19)29-33-27-21(11-7-14-25(27)35-29)23-12-4-5-15-31-23;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;3-13,15-17,22H,18-21H2,1-2H3;2-5,7,9,11-16,19H,6,8,10H2,1H3;;;;/q4*-1;4*+1 |
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| InChIKey | KHZNEXOMYJLEPG-UHFFFAOYSA-N |
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| XLogP | 28.39 |
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| TPSA | 243.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 175 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2506.82 |
| LogP ≤ 5 | 28.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158503899?
The IUPAC name of CID 158503899 (CID 158503899) is not available.
What is the SMILES notation for CID 158503899?
The canonical SMILES for CID 158503899 is CC(=[N-])C1CCCc2cc3c4ccccc4n(-c4nc5c(-c6ccccn6)cccc5o4)c3nc21.CN1CCN(c2ccccn2)c2nc3n(c21)N(C)CCN3c1ccc2cccc(-c3[c-]cc4ccccc4c3)c2n1.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Cu+].[Cu+].[Cu+].[Cu+].
What is the InChIKey of CID 158503899?
The InChIKey is KHZNEXOMYJLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N6P.C38H28N8Si.C33H29N8.C29H22N5O.4Cu/c1-45-33-15-7-2-10-26(33)22-37(45)48-21-20-25-18-19-36(43-41(25)48)46-35-17-9-6-13-29(35)32-23-31-28-12-4-5-14-30(28)39(38(31)44-40(32)46)47-34-16-8-3-11-27(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-37-18-20-39(28-12-5-6-17-34-28)31-32(37)41-33(36-31)40(21-19-38(41)2)29-16-15-24-10-7-11-27(30(24)35-29)26-14-13-23-8-3-4-9-25(23)22-26;1-17(30)19-10-6-8-18-16-22-20-9-2-3-13-24(20)34(28(22)32-26(18)19)29-33-27-21(11-7-14-25(27)35-29)23-12-4-5-15-31-23;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;3-13,15-17,22H,18-21H2,1-2H3;2-5,7,9,11-16,19H,6,8,10H2,1H3;;;;/q4*-1;4*+1.
What are the key properties of CID 158503899?
CID 158503899 has a molecular weight of 2506.82 g/mol, XLogP of 28.39, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158503899 is sourced from PubChem (CID 158503899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).