About CID 161378534
CID 161378534 (PubChem CID 161378534) has the molecular formula C126H114N14Pt4S2
and a molecular weight of 2668.84 g/mol.
Molecular Properties
| Compound Name | CID 161378534 |
|---|
| PubChem CID | 161378534 |
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| Molecular Formula | C126H114N14Pt4S2 |
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| Molecular Weight | 2668.84 g/mol |
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| Exact Mass | 2666.74 |
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| IUPAC Name | — |
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| SMILES | CC1(C)C=C2N=C1C(C)(C)c1[c-]c(ccn1)-c1[c-]c(ncc1)C(C)(C)C1=NC2=CC1(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cs2)-c2csc1n2.CC1(C)c2[c-]c(cnc2)-c2[c-]c(cnc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1C2=NC(=C1c1ccccc1)C1=C(c3ccccc3)C(C)C(=N1)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C40H36N2.C34H28N6.C28H30N4.C24H20N2S2.4Pt/c1-25-33(27-15-9-7-10-16-27)35-36-34(28-17-11-8-12-18-28)26(2)38(42-36)40(5,6)32-22-14-20-30(24-32)29-19-13-21-31(23-29)39(3,4)37(25)41-35;1-33(2)25-15-23(17-35-19-25)24-16-26(20-36-18-24)34(3,4)32-38-30(22-40(32)28-13-9-6-10-14-28)29-21-39(31(33)37-29)27-11-7-5-8-12-27;1-25(2)15-19-20-16-26(3,4)24(32-20)28(7,8)22-14-18(10-12-30-22)17-9-11-29-21(13-17)27(5,6)23(25)31-19;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;/h7-22,25-26H,1-6H3;5-14,17-22H,1-4H3;9-12,15-16H,1-8H3;5-10,13-14H,1-4H3;;;;/q4*-2;4*+2 |
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| InChIKey | KAXXBJVHSSUHMV-UHFFFAOYSA-N |
|---|
| XLogP | 28.81 |
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| TPSA | 162.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 146 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2668.84 |
| LogP ≤ 5 | 28.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161378534?
The IUPAC name of CID 161378534 (CID 161378534) is not available.
What is the SMILES notation for CID 161378534?
The canonical SMILES for CID 161378534 is CC1(C)C=C2N=C1C(C)(C)c1[c-]c(ccn1)-c1[c-]c(ncc1)C(C)(C)C1=NC2=CC1(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cs2)-c2csc1n2.CC1(C)c2[c-]c(cnc2)-c2[c-]c(cnc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1C2=NC(=C1c1ccccc1)C1=C(c3ccccc3)C(C)C(=N1)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 161378534?
The InChIKey is KAXXBJVHSSUHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2.C34H28N6.C28H30N4.C24H20N2S2.4Pt/c1-25-33(27-15-9-7-10-16-27)35-36-34(28-17-11-8-12-18-28)26(2)38(42-36)40(5,6)32-22-14-20-30(24-32)29-19-13-21-31(23-29)39(3,4)37(25)41-35;1-33(2)25-15-23(17-35-19-25)24-16-26(20-36-18-24)34(3,4)32-38-30(22-40(32)28-13-9-6-10-14-28)29-21-39(31(33)37-29)27-11-7-5-8-12-27;1-25(2)15-19-20-16-26(3,4)24(32-20)28(7,8)22-14-18(10-12-30-22)17-9-11-29-21(13-17)27(5,6)23(25)31-19;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;/h7-22,25-26H,1-6H3;5-14,17-22H,1-4H3;9-12,15-16H,1-8H3;5-10,13-14H,1-4H3;;;;/q4*-2;4*+2.
What are the key properties of CID 161378534?
CID 161378534 has a molecular weight of 2668.84 g/mol, XLogP of 28.81, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161378534 is sourced from PubChem (CID 161378534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).