About CID 157391671
CID 157391671 (PubChem CID 157391671) has the molecular formula C182H146B3IN19OP3
and a molecular weight of 2872.00 g/mol.
Molecular Properties
| Compound Name | CID 157391671 |
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| PubChem CID | 157391671 |
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| Molecular Formula | C182H146B3IN19OP3 |
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| Molecular Weight | 2872.00 g/mol |
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| Exact Mass | 2871.07 |
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| IUPAC Name | — |
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| SMILES | [2H]C([B])P.[2H]P[B].[3H]P([B])I.CC1=C(C=CC(=C1)N2C3=CC=CC=C3C4=CC=CC=C42)C5=C(C=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C.CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5.CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5.C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2C4=CC(=CC(=C4)C5=NC6=CC=CC=C6N5C7=CC=CC=C7)C8=NC9=CC=CC=C9N8C1=CC=CC=C1 |
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| InChI | InChI=1S/C45H30N6.C38H28N2.C30H27N3.C24H17N3.C24H22N2O.C20H15N3.CH4BP.BHIP.BH2P/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;2-1-3;1-3-2;1-2/h1-30H;3-24H,1-2H3;4-21H,1-3H3;1-17H;4-16H,1-3H3;1-15H;1,3H2;3H;2H2/i;;;;;;1D;3T;2D |
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| InChIKey | GSNBRICVNRMHGU-JQAWFZGCSA-N |
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| XLogP | — |
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| TPSA | 194.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 209 |
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| Complexity | 3550 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 2872.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157391671?
The IUPAC name of CID 157391671 (CID 157391671) is not available.
What is the SMILES notation for CID 157391671?
The canonical SMILES for CID 157391671 is [2H]C([B])P.[2H]P[B].[3H]P([B])I.CC1=C(C=CC(=C1)N2C3=CC=CC=C3C4=CC=CC=C42)C5=C(C=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C.CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5.CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5.C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2C4=CC(=CC(=C4)C5=NC6=CC=CC=C6N5C7=CC=CC=C7)C8=NC9=CC=CC=C9N8C1=CC=CC=C1.
What is the InChIKey of CID 157391671?
The InChIKey is GSNBRICVNRMHGU-JQAWFZGCSA-N. The full InChI is InChI=1S/C45H30N6.C38H28N2.C30H27N3.C24H17N3.C24H22N2O.C20H15N3.CH4BP.BHIP.BH2P/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;2-1-3;1-3-2;1-2/h1-30H;3-24H,1-2H3;4-21H,1-3H3;1-17H;4-16H,1-3H3;1-15H;1,3H2;3H;2H2/i;;;;;;1D;3T;2D.
What are the key properties of CID 157391671?
CID 157391671 has a molecular weight of 2872.00 g/mol, XLogP of not available, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157391671 is sourced from PubChem (CID 157391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).