About CID 158797986
CID 158797986 (PubChem CID 158797986) has the molecular formula C164H185N15Pt3
and a molecular weight of 2951.62 g/mol.
Molecular Properties
| Compound Name | CID 158797986 |
|---|
| PubChem CID | 158797986 |
|---|
| Molecular Formula | C164H185N15Pt3 |
|---|
| Molecular Weight | 2951.62 g/mol |
|---|
| Exact Mass | 2949.39 |
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| IUPAC Name | — |
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| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Pt+2].[Pt+2].[Pt+2].[c-]1c(N2c3[c-]c4c(cc3C=Cc3ccccc32)c2ccccc2n4-c2ccccn2)ccc2c3ccccc3n(-c3ccccn3)c12.[c-]1c2c(cc3c4ccccc4n(-c4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)c13)C=Cc1ccccc1N2c1ccccn1.[c-]1c2c(ccc3ccccc3n2-c2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)cc2ccc3ccccc3n(-c3ccccn3)c12 |
|---|
| InChI | InChI=1S/C44H27N5.2C42H25N5.18C2H6.3Pt/c1-4-14-37-30(11-1)19-21-32-27-33-22-20-31-12-2-5-15-38(31)48(43-17-7-9-25-45-43)41(33)29-40(32)47(37)34-23-24-36-35-13-3-6-16-39(35)49(42(36)28-34)44-18-8-10-26-46-44;1-4-14-35-28(11-1)19-20-29-25-34-32-13-3-5-15-36(32)45(40(34)27-38(29)46(35)41-17-7-9-23-43-41)30-21-22-33-31-12-2-6-16-37(31)47(39(33)26-30)42-18-8-10-24-44-42;1-4-14-35-28(11-1)19-20-29-25-34-32-13-3-6-16-37(32)47(42-18-8-10-24-44-42)40(34)27-38(29)45(35)30-21-22-33-31-12-2-5-15-36(31)46(39(33)26-30)41-17-7-9-23-43-41;18*1-2;;;/h1-27H;2*1-25H;18*1-2H3;;;/q3*-2;;;;;;;;;;;;;;;;;;;3*+2 |
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| InChIKey | TUCNXWGWJABDPY-UHFFFAOYSA-N |
|---|
| XLogP | 49.41 |
|---|
| TPSA | 118.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 182 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2951.62 |
| LogP ≤ 5 | 49.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158797986?
The IUPAC name of CID 158797986 (CID 158797986) is not available.
What is the SMILES notation for CID 158797986?
The canonical SMILES for CID 158797986 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Pt+2].[Pt+2].[Pt+2].[c-]1c(N2c3[c-]c4c(cc3C=Cc3ccccc32)c2ccccc2n4-c2ccccn2)ccc2c3ccccc3n(-c3ccccn3)c12.[c-]1c2c(cc3c4ccccc4n(-c4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)c13)C=Cc1ccccc1N2c1ccccn1.[c-]1c2c(ccc3ccccc3n2-c2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)cc2ccc3ccccc3n(-c3ccccn3)c12.
What is the InChIKey of CID 158797986?
The InChIKey is TUCNXWGWJABDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5.2C42H25N5.18C2H6.3Pt/c1-4-14-37-30(11-1)19-21-32-27-33-22-20-31-12-2-5-15-38(31)48(43-17-7-9-25-45-43)41(33)29-40(32)47(37)34-23-24-36-35-13-3-6-16-39(35)49(42(36)28-34)44-18-8-10-26-46-44;1-4-14-35-28(11-1)19-20-29-25-34-32-13-3-5-15-36(32)45(40(34)27-38(29)46(35)41-17-7-9-23-43-41)30-21-22-33-31-12-2-6-16-37(31)47(39(33)26-30)42-18-8-10-24-44-42;1-4-14-35-28(11-1)19-20-29-25-34-32-13-3-6-16-37(32)47(42-18-8-10-24-44-42)40(34)27-38(29)45(35)30-21-22-33-31-12-2-5-15-36(31)46(39(33)26-30)41-17-7-9-23-43-41;18*1-2;;;/h1-27H;2*1-25H;18*1-2H3;;;/q3*-2;;;;;;;;;;;;;;;;;;;3*+2.
What are the key properties of CID 158797986?
CID 158797986 has a molecular weight of 2951.62 g/mol, XLogP of 49.41, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158797986 is sourced from PubChem (CID 158797986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).