CID 161254131

C165H227B4Br6N2O40S — CID 161254131

IUPAC—
SMILESBrc1ccc(Br)nc1.Brc1ccc2c(c1)Cc1cc(Br)ccc1-2.CC(C)(O)C(C)(C)O.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(Br)ccc2-c2ccc(Br)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(C)ccc2-c2ccc(-c3ccc(C)cn3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(O[B]O)ccc2-c2ccc(B(O)O)cc21.COCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H60B2O10.C34H45NO6.C27H39B2O10.C27H36Br2O6.C14H22O6S.C13H8Br2.C6H14O2.C5H3Br2N/c1-35(2)36(3,4)49-40(48-35)29-11-13-31-32-14-12-30(41-50-37(5,6)38(7,8)51-41)28-34(32)39(33(31)27-29,15-17-44-23-25-46-21-19-42-9)16-18-45-24-26-47-22-20-43-10;1-26-5-8-29-30-9-7-28(33-10-6-27(2)25-35-33)24-32(30)34(31(29)23-26,11-13-38-19-21-40-17-15-36-3)12-14-39-20-22-41-18-16-37-4;1-33-11-13-37-17-15-35-9-7-27(8-10-36-16-18-38-14-12-34-2)25-19-21(29(31)32)3-5-23(25)24-6-4-22(39-28-30)20-26(24)27;1-30-11-13-34-17-15-32-9-7-27(8-10-33-16-18-35-14-12-31-2)25-19-21(28)3-5-23(25)24-6-4-22(29)20-26(24)27;1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-5(2,7)6(3,4)8;6-4-1-2-5(7)8-3-4/h11-14,27-28H,15-26H2,1-10H3;5-10,23-25H,11-22H2,1-4H3;3-6,19-20,30-32H,7-18H2,1-2H3;3-6,19-20H,7-18H2,1-2H3;3-6H,7-12H2,1-2H3;1-4,6-7H,5H2;7-8H,1-4H3;1-3H
InChIKeyNUHIWNHZISJJOG-UHFFFAOYSA-N
MW3433.34 g/mol
LogP26.05
Rot. Bonds90

About CID 161254131

CID 161254131 (PubChem CID 161254131) has the molecular formula C165H227B4Br6N2O40S and a molecular weight of 3433.34 g/mol.

Molecular Properties

Compound NameCID 161254131
PubChem CID161254131
Molecular FormulaC165H227B4Br6N2O40S
Molecular Weight3433.34 g/mol
Exact Mass3426.10
IUPAC Name—
SMILESBrc1ccc(Br)nc1.Brc1ccc2c(c1)Cc1cc(Br)ccc1-2.CC(C)(O)C(C)(C)O.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(Br)ccc2-c2ccc(Br)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(C)ccc2-c2ccc(-c3ccc(C)cn3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(O[B]O)ccc2-c2ccc(B(O)O)cc21.COCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H60B2O10.C34H45NO6.C27H39B2O10.C27H36Br2O6.C14H22O6S.C13H8Br2.C6H14O2.C5H3Br2N/c1-35(2)36(3,4)49-40(48-35)29-11-13-31-32-14-12-30(41-50-37(5,6)38(7,8)51-41)28-34(32)39(33(31)27-29,15-17-44-23-25-46-21-19-42-9)16-18-45-24-26-47-22-20-43-10;1-26-5-8-29-30-9-7-28(33-10-6-27(2)25-35-33)24-32(30)34(31(29)23-26,11-13-38-19-21-40-17-15-36-3)12-14-39-20-22-41-18-16-37-4;1-33-11-13-37-17-15-35-9-7-27(8-10-36-16-18-38-14-12-34-2)25-19-21(29(31)32)3-5-23(25)24-6-4-22(39-28-30)20-26(24)27;1-30-11-13-34-17-15-32-9-7-27(8-10-33-16-18-35-14-12-31-2)25-19-21(28)3-5-23(25)24-6-4-22(29)20-26(24)27;1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-5(2,7)6(3,4)8;6-4-1-2-5(7)8-3-4/h11-14,27-28H,15-26H2,1-10H3;5-10,23-25H,11-22H2,1-4H3;3-6,19-20,30-32H,7-18H2,1-2H3;3-6,19-20H,7-18H2,1-2H3;3-6H,7-12H2,1-2H3;1-4,6-7H,5H2;7-8H,1-4H3;1-3H
InChIKeyNUHIWNHZISJJOG-UHFFFAOYSA-N
XLogP26.05
TPSA465.66 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds90
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003433.34
LogP ≤ 526.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161254131?
The IUPAC name of CID 161254131 (CID 161254131) is not available.
What is the SMILES notation for CID 161254131?
The canonical SMILES for CID 161254131 is Brc1ccc(Br)nc1.Brc1ccc2c(c1)Cc1cc(Br)ccc1-2.CC(C)(O)C(C)(C)O.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(Br)ccc2-c2ccc(Br)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(C)ccc2-c2ccc(-c3ccc(C)cn3)cc21.COCCOCCOCCC1(CCOCCOCCOC)c2cc(O[B]O)ccc2-c2ccc(B(O)O)cc21.COCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 161254131?
The InChIKey is NUHIWNHZISJJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60B2O10.C34H45NO6.C27H39B2O10.C27H36Br2O6.C14H22O6S.C13H8Br2.C6H14O2.C5H3Br2N/c1-35(2)36(3,4)49-40(48-35)29-11-13-31-32-14-12-30(41-50-37(5,6)38(7,8)51-41)28-34(32)39(33(31)27-29,15-17-44-23-25-46-21-19-42-9)16-18-45-24-26-47-22-20-43-10;1-26-5-8-29-30-9-7-28(33-10-6-27(2)25-35-33)24-32(30)34(31(29)23-26,11-13-38-19-21-40-17-15-36-3)12-14-39-20-22-41-18-16-37-4;1-33-11-13-37-17-15-35-9-7-27(8-10-36-16-18-38-14-12-34-2)25-19-21(29(31)32)3-5-23(25)24-6-4-22(39-28-30)20-26(24)27;1-30-11-13-34-17-15-32-9-7-27(8-10-33-16-18-35-14-12-31-2)25-19-21(28)3-5-23(25)24-6-4-22(29)20-26(24)27;1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-5(2,7)6(3,4)8;6-4-1-2-5(7)8-3-4/h11-14,27-28H,15-26H2,1-10H3;5-10,23-25H,11-22H2,1-4H3;3-6,19-20,30-32H,7-18H2,1-2H3;3-6,19-20H,7-18H2,1-2H3;3-6H,7-12H2,1-2H3;1-4,6-7H,5H2;7-8H,1-4H3;1-3H.
What are the key properties of CID 161254131?
CID 161254131 has a molecular weight of 3433.34 g/mol, XLogP of 26.05, 90 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161254131 is sourced from PubChem (CID 161254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).