CID 167624798

C128H142BBr4Cl7N11NaO16P — CID 167624798

IUPAC—
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.CCP(OCl)(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC(=O)O.CO.CO/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Cl.O=CCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C26H29ClN2O3.C20H20ClOP.C18H18BrClN2O2.C17H18BrClN2O2.C17H16BrClN2O2.C16H14BrClN2O2.C9H12O.C4H9NO2.CH4O.B.ClH.Na.H/c1-18(2)22-6-3-4-8-25(22)31-20-9-10-24(19(16-20)12-15-30)29-14-11-21(17-29)32-26-23(27)7-5-13-28-26;1-2-23(22-21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-23-10-7-13-11-14(19)4-5-17(13)22-9-6-15(12-22)24-18-16(20)3-2-8-21-18;2*18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;1-7(2)8-5-3-4-6-9(8)10;1-5(2)3-4(6)7;1-2;;;;/h3-10,13,16,18,21,30H,11-12,14-15,17H2,1-2H3;3-17H,2H2,1H3;2-5,7-8,10-11,15H,6,9,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;1-4,7,9-10,14H,5-6,8,11H2;1-4,6,8,10,13H,5,7,9H2;3-7,10H,1-2H3;3H2,1-2H3,(H,6,7);2H,1H3;;1H;;/q;;;;;;;;;;;+1;-1/b;;10-7+;;;;;;;;;;/t21-;;15-;2*14-;13-;;;;;;;/m0.0000......./s1
InChIKeyDQBNOIFMNGCXRG-LPGVLJBJSA-N
MW2723.17 g/mol
LogP25.71
Rot. Bonds35

About CID 167624798

CID 167624798 (PubChem CID 167624798) has the molecular formula C128H142BBr4Cl7N11NaO16P and a molecular weight of 2723.17 g/mol.

Molecular Properties

Compound NameCID 167624798
PubChem CID167624798
Molecular FormulaC128H142BBr4Cl7N11NaO16P
Molecular Weight2723.17 g/mol
Exact Mass2714.49
IUPAC Name—
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.CCP(OCl)(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC(=O)O.CO.CO/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Cl.O=CCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C26H29ClN2O3.C20H20ClOP.C18H18BrClN2O2.C17H18BrClN2O2.C17H16BrClN2O2.C16H14BrClN2O2.C9H12O.C4H9NO2.CH4O.B.ClH.Na.H/c1-18(2)22-6-3-4-8-25(22)31-20-9-10-24(19(16-20)12-15-30)29-14-11-21(17-29)32-26-23(27)7-5-13-28-26;1-2-23(22-21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-23-10-7-13-11-14(19)4-5-17(13)22-9-6-15(12-22)24-18-16(20)3-2-8-21-18;2*18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;1-7(2)8-5-3-4-6-9(8)10;1-5(2)3-4(6)7;1-2;;;;/h3-10,13,16,18,21,30H,11-12,14-15,17H2,1-2H3;3-17H,2H2,1H3;2-5,7-8,10-11,15H,6,9,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;1-4,7,9-10,14H,5-6,8,11H2;1-4,6,8,10,13H,5,7,9H2;3-7,10H,1-2H3;3H2,1-2H3,(H,6,7);2H,1H3;;1H;;/q;;;;;;;;;;;+1;-1/b;;10-7+;;;;;;;;;;/t21-;;15-;2*14-;13-;;;;;;;/m0.0000......./s1
InChIKeyDQBNOIFMNGCXRG-LPGVLJBJSA-N
XLogP25.71
TPSA310.09 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.17
LogP ≤ 525.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167624798?
The IUPAC name of CID 167624798 (CID 167624798) is not available.
What is the SMILES notation for CID 167624798?
The canonical SMILES for CID 167624798 is CC(C)c1ccccc1O.CC(C)c1ccccc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.CCP(OCl)(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC(=O)O.CO.CO/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Cl.O=CCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167624798?
The InChIKey is DQBNOIFMNGCXRG-LPGVLJBJSA-N. The full InChI is InChI=1S/C26H29ClN2O3.C20H20ClOP.C18H18BrClN2O2.C17H18BrClN2O2.C17H16BrClN2O2.C16H14BrClN2O2.C9H12O.C4H9NO2.CH4O.B.ClH.Na.H/c1-18(2)22-6-3-4-8-25(22)31-20-9-10-24(19(16-20)12-15-30)29-14-11-21(17-29)32-26-23(27)7-5-13-28-26;1-2-23(22-21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-23-10-7-13-11-14(19)4-5-17(13)22-9-6-15(12-22)24-18-16(20)3-2-8-21-18;2*18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;17-12-3-4-15(11(8-12)10-21)20-7-5-13(9-20)22-16-14(18)2-1-6-19-16;1-7(2)8-5-3-4-6-9(8)10;1-5(2)3-4(6)7;1-2;;;;/h3-10,13,16,18,21,30H,11-12,14-15,17H2,1-2H3;3-17H,2H2,1H3;2-5,7-8,10-11,15H,6,9,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;1-4,7,9-10,14H,5-6,8,11H2;1-4,6,8,10,13H,5,7,9H2;3-7,10H,1-2H3;3H2,1-2H3,(H,6,7);2H,1H3;;1H;;/q;;;;;;;;;;;+1;-1/b;;10-7+;;;;;;;;;;/t21-;;15-;2*14-;13-;;;;;;;/m0.0000......./s1.
What are the key properties of CID 167624798?
CID 167624798 has a molecular weight of 2723.17 g/mol, XLogP of 25.71, 35 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167624798 is sourced from PubChem (CID 167624798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).