CID 167537863

C117H120B2Br2Cl3N8NaO14P — CID 167537863

IUPAC—
SMILESCCC(=O)P(C=O)(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.CCOC(=O)/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4Cl)cc3CCO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C=O)C2)nc1.OB(O)c1ccccc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C27H27ClN2O3.C24H25ClN2O2.C22H21O2P.C21H23BrN2O3.C17H17BrN2O2.C6H6BClO2.B.Na.H/c1-3-32-27(31)13-10-21-16-20(23-6-4-5-7-24(23)28)9-11-25(21)30-15-14-22(18-30)33-26-12-8-19(2)17-29-26;1-17-6-9-24(26-15-17)29-20-10-12-27(16-20)23-8-7-18(14-19(23)11-13-28)21-4-2-3-5-22(21)25;1-2-22(24)25(18-23,19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-26-21(25)9-5-16-12-17(22)6-7-19(16)24-11-10-18(14-24)27-20-8-4-15(2)13-23-20;1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-4-3-14(18)8-13(16)11-21;8-6-4-2-1-3-5(6)7(9)10;;;/h4-13,16-17,22H,3,14-15,18H2,1-2H3;2-9,14-15,20,28H,10-13,16H2,1H3;3-18H,2H2,1H3;4-9,12-13,18H,3,10-11,14H2,1-2H3;2-5,8-9,11,15H,6-7,10H2,1H3;1-4,9-10H;;;/q;;;;;;;+1;-1/b13-10+;;;9-5+;;;;;/t22-;20-;;18-;15-;;;;/m00.00..../s1
InChIKeyXZJBHTJHSYOUEO-WRWPLCLBSA-N
MW2204.04 g/mol
LogP19.26
Rot. Bonds30

About CID 167537863

CID 167537863 (PubChem CID 167537863) has the molecular formula C117H120B2Br2Cl3N8NaO14P and a molecular weight of 2204.04 g/mol.

Molecular Properties

Compound NameCID 167537863
PubChem CID167537863
Molecular FormulaC117H120B2Br2Cl3N8NaO14P
Molecular Weight2204.04 g/mol
Exact Mass2199.62
IUPAC Name—
SMILESCCC(=O)P(C=O)(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.CCOC(=O)/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4Cl)cc3CCO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C=O)C2)nc1.OB(O)c1ccccc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C27H27ClN2O3.C24H25ClN2O2.C22H21O2P.C21H23BrN2O3.C17H17BrN2O2.C6H6BClO2.B.Na.H/c1-3-32-27(31)13-10-21-16-20(23-6-4-5-7-24(23)28)9-11-25(21)30-15-14-22(18-30)33-26-12-8-19(2)17-29-26;1-17-6-9-24(26-15-17)29-20-10-12-27(16-20)23-8-7-18(14-19(23)11-13-28)21-4-2-3-5-22(21)25;1-2-22(24)25(18-23,19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-26-21(25)9-5-16-12-17(22)6-7-19(16)24-11-10-18(14-24)27-20-8-4-15(2)13-23-20;1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-4-3-14(18)8-13(16)11-21;8-6-4-2-1-3-5(6)7(9)10;;;/h4-13,16-17,22H,3,14-15,18H2,1-2H3;2-9,14-15,20,28H,10-13,16H2,1H3;3-18H,2H2,1H3;4-9,12-13,18H,3,10-11,14H2,1-2H3;2-5,8-9,11,15H,6-7,10H2,1H3;1-4,9-10H;;;/q;;;;;;;+1;-1/b13-10+;;;9-5+;;;;;/t22-;20-;;18-;15-;;;;/m00.00..../s1
InChIKeyXZJBHTJHSYOUEO-WRWPLCLBSA-N
XLogP19.26
TPSA265.94 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002204.04
LogP ≤ 519.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167537863?
The IUPAC name of CID 167537863 (CID 167537863) is not available.
What is the SMILES notation for CID 167537863?
The canonical SMILES for CID 167537863 is CCC(=O)P(C=O)(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.CCOC(=O)/C=C/c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4Cl)cc3CCO)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C=O)C2)nc1.OB(O)c1ccccc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 167537863?
The InChIKey is XZJBHTJHSYOUEO-WRWPLCLBSA-N. The full InChI is InChI=1S/C27H27ClN2O3.C24H25ClN2O2.C22H21O2P.C21H23BrN2O3.C17H17BrN2O2.C6H6BClO2.B.Na.H/c1-3-32-27(31)13-10-21-16-20(23-6-4-5-7-24(23)28)9-11-25(21)30-15-14-22(18-30)33-26-12-8-19(2)17-29-26;1-17-6-9-24(26-15-17)29-20-10-12-27(16-20)23-8-7-18(14-19(23)11-13-28)21-4-2-3-5-22(21)25;1-2-22(24)25(18-23,19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-26-21(25)9-5-16-12-17(22)6-7-19(16)24-11-10-18(14-24)27-20-8-4-15(2)13-23-20;1-12-2-5-17(19-9-12)22-15-6-7-20(10-15)16-4-3-14(18)8-13(16)11-21;8-6-4-2-1-3-5(6)7(9)10;;;/h4-13,16-17,22H,3,14-15,18H2,1-2H3;2-9,14-15,20,28H,10-13,16H2,1H3;3-18H,2H2,1H3;4-9,12-13,18H,3,10-11,14H2,1-2H3;2-5,8-9,11,15H,6-7,10H2,1H3;1-4,9-10H;;;/q;;;;;;;+1;-1/b13-10+;;;9-5+;;;;;/t22-;20-;;18-;15-;;;;/m00.00..../s1.
What are the key properties of CID 167537863?
CID 167537863 has a molecular weight of 2204.04 g/mol, XLogP of 19.26, 30 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167537863 is sourced from PubChem (CID 167537863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).