CID 157213769

C148H187BBrI3N8O21Sn2U3 — CID 157213769

IUPAC—
SMILESC=C[Sn].C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(c2ccc(C=O)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[123I])cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[Sn](C)(C)C)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2.[B].[U].[U].[U]
InChIInChI=1S/C22H28INO4.C21H27NO5.2C17H20INO2.2C17H21NO2.C17H20NO2.C15H18BrNO2.C2H3.3CH3.B.2Sn.3U/c1-22(2,3)28-21(26)24-16-9-10-18(24)19(20(25)27-4)17(13-16)15-7-5-14(6-8-15)11-12-23;1-21(2,3)27-20(25)22-15-9-10-17(22)18(19(24)26-4)16(11-15)14-7-5-13(12-23)6-8-14;2*1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18;3*1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2;1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9;1-2;;;;;;;;;/h5-8,11-12,16-19H,9-10,13H2,1-4H3;5-8,12,15-18H,9-11H2,1-4H3;2*2-5,8-9,13-16,19H,6-7,10H2,1H3;2*3-7,13-16,18H,1,8-10H2,2H3;1,3-7,13-16,18H,8-10H2,2H3;2-5,11-14,17H,6-8H2,1H3;1H,2H2;3*1H3;;;;;;/b12-11-;;2*9-8-;;;;;;;;;;;;;;/i;;18-4;;;;;;;;;;;;;;;
InChIKeyASEJEMKRYQDRIA-WRQAUQNKSA-N
MW3833.10 g/mol
LogP27.85
Rot. Bonds24

About CID 157213769

CID 157213769 (PubChem CID 157213769) has the molecular formula C148H187BBrI3N8O21Sn2U3 and a molecular weight of 3833.10 g/mol.

Molecular Properties

Compound NameCID 157213769
PubChem CID157213769
Molecular FormulaC148H187BBrI3N8O21Sn2U3
Molecular Weight3833.10 g/mol
Exact Mass3832.98
IUPAC Name—
SMILESC=C[Sn].C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(c2ccc(C=O)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[123I])cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[Sn](C)(C)C)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2.[B].[U].[U].[U]
InChIInChI=1S/C22H28INO4.C21H27NO5.2C17H20INO2.2C17H21NO2.C17H20NO2.C15H18BrNO2.C2H3.3CH3.B.2Sn.3U/c1-22(2,3)28-21(26)24-16-9-10-18(24)19(20(25)27-4)17(13-16)15-7-5-14(6-8-15)11-12-23;1-21(2,3)27-20(25)22-15-9-10-17(22)18(19(24)26-4)16(11-15)14-7-5-13(12-23)6-8-14;2*1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18;3*1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2;1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9;1-2;;;;;;;;;/h5-8,11-12,16-19H,9-10,13H2,1-4H3;5-8,12,15-18H,9-11H2,1-4H3;2*2-5,8-9,13-16,19H,6-7,10H2,1H3;2*3-7,13-16,18H,1,8-10H2,2H3;1,3-7,13-16,18H,8-10H2,2H3;2-5,11-14,17H,6-8H2,1H3;1H,2H2;3*1H3;;;;;;/b12-11-;;2*9-8-;;;;;;;;;;;;;;/i;;18-4;;;;;;;;;;;;;;;
InChIKeyASEJEMKRYQDRIA-WRQAUQNKSA-N
XLogP27.85
TPSA358.73 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003833.10
LogP ≤ 527.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157213769?
The IUPAC name of CID 157213769 (CID 157213769) is not available.
What is the SMILES notation for CID 157213769?
The canonical SMILES for CID 157213769 is C=C[Sn].C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1.COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(c2ccc(C=O)cc2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[123I])cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(/C=C\[Sn](C)(C)C)cc1)N2.COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2.[B].[U].[U].[U].
What is the InChIKey of CID 157213769?
The InChIKey is ASEJEMKRYQDRIA-WRQAUQNKSA-N. The full InChI is InChI=1S/C22H28INO4.C21H27NO5.2C17H20INO2.2C17H21NO2.C17H20NO2.C15H18BrNO2.C2H3.3CH3.B.2Sn.3U/c1-22(2,3)28-21(26)24-16-9-10-18(24)19(20(25)27-4)17(13-16)15-7-5-14(6-8-15)11-12-23;1-21(2,3)27-20(25)22-15-9-10-17(22)18(19(24)26-4)16(11-15)14-7-5-13(12-23)6-8-14;2*1-21-17(20)16-14(10-13-6-7-15(16)19-13)12-4-2-11(3-5-12)8-9-18;3*1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2;1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9;1-2;;;;;;;;;/h5-8,11-12,16-19H,9-10,13H2,1-4H3;5-8,12,15-18H,9-11H2,1-4H3;2*2-5,8-9,13-16,19H,6-7,10H2,1H3;2*3-7,13-16,18H,1,8-10H2,2H3;1,3-7,13-16,18H,8-10H2,2H3;2-5,11-14,17H,6-8H2,1H3;1H,2H2;3*1H3;;;;;;/b12-11-;;2*9-8-;;;;;;;;;;;;;;/i;;18-4;;;;;;;;;;;;;;;.
What are the key properties of CID 157213769?
CID 157213769 has a molecular weight of 3833.10 g/mol, XLogP of 27.85, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157213769 is sourced from PubChem (CID 157213769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).