CID 161075509

C86H111B3Br2Cl2N10NaO13 — CID 161075509

IUPAC—
SMILESC.C.C.C.CB(O)O.CC(=O)OOC(C)=O.CC(=O)[O-].Cc1[nH]nc2ccc(-c3cc(NCCCc4ccccc4)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Clc1ncc(NCCCc2ccccc2)cc1Br.Nc1cnc(Cl)c(Br)c1.O=CCCc1ccccc1.[B].[Na+]
InChIInChI=1S/C28H26N4.C19H27BN2O4.C14H14BrClN2.C9H10O.C5H4BrClN2.C4H6O4.C2H4O2.CH5BO2.4CH4.B.Na/c1-20-25-17-23(14-15-27(25)32-31-20)26-18-24(19-30-28(26)22-12-6-3-7-13-22)29-16-8-11-21-9-4-2-5-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;15-13-9-12(10-18-14(13)16)17-8-4-7-11-5-2-1-3-6-11;10-8-4-7-9-5-2-1-3-6-9;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;2*1-2(3)4;;;;;;/h2-7,9-10,12-15,17-19,29H,8,11,16H2,1H3,(H,31,32);9-11H,1-8H3;1-3,5-6,9-10,17H,4,7-8H2;1-3,5-6,8H,4,7H2;1-2H,8H2;1-2H3;1H3,(H,3,4);3-4H,1H3;4*1H4;;/q;;;;;;;;;;;;;+1/p-1
InChIKeyKRCAHGAYVHPTIB-UHFFFAOYSA-M
MW1779.03 g/mol
LogP15.55
Rot. Bonds16

About CID 161075509

CID 161075509 (PubChem CID 161075509) has the molecular formula C86H111B3Br2Cl2N10NaO13 and a molecular weight of 1779.03 g/mol.

Molecular Properties

Compound NameCID 161075509
PubChem CID161075509
Molecular FormulaC86H111B3Br2Cl2N10NaO13
Molecular Weight1779.03 g/mol
Exact Mass1775.63
IUPAC Name—
SMILESC.C.C.C.CB(O)O.CC(=O)OOC(C)=O.CC(=O)[O-].Cc1[nH]nc2ccc(-c3cc(NCCCc4ccccc4)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Clc1ncc(NCCCc2ccccc2)cc1Br.Nc1cnc(Cl)c(Br)c1.O=CCCc1ccccc1.[B].[Na+]
InChIInChI=1S/C28H26N4.C19H27BN2O4.C14H14BrClN2.C9H10O.C5H4BrClN2.C4H6O4.C2H4O2.CH5BO2.4CH4.B.Na/c1-20-25-17-23(14-15-27(25)32-31-20)26-18-24(19-30-28(26)22-12-6-3-7-13-22)29-16-8-11-21-9-4-2-5-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;15-13-9-12(10-18-14(13)16)17-8-4-7-11-5-2-1-3-6-11;10-8-4-7-9-5-2-1-3-6-9;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;2*1-2(3)4;;;;;;/h2-7,9-10,12-15,17-19,29H,8,11,16H2,1H3,(H,31,32);9-11H,1-8H3;1-3,5-6,9-10,17H,4,7-8H2;1-3,5-6,8H,4,7H2;1-2H,8H2;1-2H3;1H3,(H,3,4);3-4H,1H3;4*1H4;;/q;;;;;;;;;;;;;+1/p-1
InChIKeyKRCAHGAYVHPTIB-UHFFFAOYSA-M
XLogP15.55
TPSA330.27 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001779.03
LogP ≤ 515.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161075509?
The IUPAC name of CID 161075509 (CID 161075509) is not available.
What is the SMILES notation for CID 161075509?
The canonical SMILES for CID 161075509 is C.C.C.C.CB(O)O.CC(=O)OOC(C)=O.CC(=O)[O-].Cc1[nH]nc2ccc(-c3cc(NCCCc4ccccc4)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Clc1ncc(NCCCc2ccccc2)cc1Br.Nc1cnc(Cl)c(Br)c1.O=CCCc1ccccc1.[B].[Na+].
What is the InChIKey of CID 161075509?
The InChIKey is KRCAHGAYVHPTIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N4.C19H27BN2O4.C14H14BrClN2.C9H10O.C5H4BrClN2.C4H6O4.C2H4O2.CH5BO2.4CH4.B.Na/c1-20-25-17-23(14-15-27(25)32-31-20)26-18-24(19-30-28(26)22-12-6-3-7-13-22)29-16-8-11-21-9-4-2-5-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;15-13-9-12(10-18-14(13)16)17-8-4-7-11-5-2-1-3-6-11;10-8-4-7-9-5-2-1-3-6-9;6-4-1-3(8)2-9-5(4)7;1-3(5)7-8-4(2)6;2*1-2(3)4;;;;;;/h2-7,9-10,12-15,17-19,29H,8,11,16H2,1H3,(H,31,32);9-11H,1-8H3;1-3,5-6,9-10,17H,4,7-8H2;1-3,5-6,8H,4,7H2;1-2H,8H2;1-2H3;1H3,(H,3,4);3-4H,1H3;4*1H4;;/q;;;;;;;;;;;;;+1/p-1.
What are the key properties of CID 161075509?
CID 161075509 has a molecular weight of 1779.03 g/mol, XLogP of 15.55, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161075509 is sourced from PubChem (CID 161075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).