About CID 91154796
CID 91154796 (PubChem CID 91154796) has the molecular formula C134H137N12P
and a molecular weight of 1946.63 g/mol.
Molecular Properties
| Compound Name | CID 91154796 |
|---|
| PubChem CID | 91154796 |
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| Molecular Formula | C134H137N12P |
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| Molecular Weight | 1946.63 g/mol |
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| Exact Mass | 1945.08 |
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| IUPAC Name | — |
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| SMILES | CC(C)c1ccc(N2[CH-][n+]3c(-c4ccccc4)cccc3C2c2ccccc2)cc1.Cc1cc(C)c(N2[CH-][n+]3c(C)cccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2Cc2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2c2ccccc2)c(C)c1 |
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| InChI | InChI=1S/C28H27N2P.C28H26N2.C23H24N2.C22H22N2.C17H20N2.C16H18N2/c1-21-18-22(2)27(23(3)19-21)30-20-29-17-11-10-16-26(29)28(30)31(24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-21(2)22-16-18-25(19-17-22)29-20-30-26(23-10-5-3-6-11-23)14-9-15-27(30)28(29)24-12-7-4-8-13-24;1-17-13-18(2)23(19(3)14-17)25-16-24-12-8-7-11-21(24)22(25)15-20-9-5-4-6-10-20;1-16-13-17(2)21(18(3)14-16)24-15-23-12-8-7-11-20(23)22(24)19-9-5-4-6-10-19;1-12-8-13(2)17(14(3)9-12)18-10-16-7-5-6-15(4)19(16)11-18;1-12-8-13(2)16(14(3)9-12)18-10-15-6-4-5-7-17(15)11-18/h4-20,28H,1-3H3;3-21,28H,1-2H3;4-14,16,22H,15H2,1-3H3;4-15,22H,1-3H3;5-9,11H,10H2,1-4H3;4-9,11H,10H2,1-3H3 |
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| InChIKey | DZTIXEGCLVKZPS-UHFFFAOYSA-N |
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| XLogP | 27.09 |
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| TPSA | 42.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 147 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1946.63 |
| LogP ≤ 5 | 27.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 91154796?
The IUPAC name of CID 91154796 (CID 91154796) is not available.
What is the SMILES notation for CID 91154796?
The canonical SMILES for CID 91154796 is CC(C)c1ccc(N2[CH-][n+]3c(-c4ccccc4)cccc3C2c2ccccc2)cc1.Cc1cc(C)c(N2[CH-][n+]3c(C)cccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2Cc2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2P(c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c(N2[CH-][n+]3ccccc3C2c2ccccc2)c(C)c1.
What is the InChIKey of CID 91154796?
The InChIKey is DZTIXEGCLVKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2P.C28H26N2.C23H24N2.C22H22N2.C17H20N2.C16H18N2/c1-21-18-22(2)27(23(3)19-21)30-20-29-17-11-10-16-26(29)28(30)31(24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-21(2)22-16-18-25(19-17-22)29-20-30-26(23-10-5-3-6-11-23)14-9-15-27(30)28(29)24-12-7-4-8-13-24;1-17-13-18(2)23(19(3)14-17)25-16-24-12-8-7-11-21(24)22(25)15-20-9-5-4-6-10-20;1-16-13-17(2)21(18(3)14-16)24-15-23-12-8-7-11-20(23)22(24)19-9-5-4-6-10-19;1-12-8-13(2)17(14(3)9-12)18-10-16-7-5-6-15(4)19(16)11-18;1-12-8-13(2)16(14(3)9-12)18-10-15-6-4-5-7-17(15)11-18/h4-20,28H,1-3H3;3-21,28H,1-2H3;4-14,16,22H,15H2,1-3H3;4-15,22H,1-3H3;5-9,11H,10H2,1-4H3;4-9,11H,10H2,1-3H3.
What are the key properties of CID 91154796?
CID 91154796 has a molecular weight of 1946.63 g/mol, XLogP of 27.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91154796 is sourced from PubChem (CID 91154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).