CID 158715115

C55H78B40Br4N10O7 — CID 158715115

IUPAC—
SMILESBrc1ccc(Br)nc1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C.O=CN1CCN(CCc2ccc(Br)cn2)CC1.O=CN1CCNCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H28BN3O3.C12H16BrN3O.C8H15BO2.C7H6BrN.C5H3Br2N.C5H10N2O.B38/c1-17(2)18(3,4)25-19(24-17)15-5-6-16(20-13-15)7-8-21-9-11-22(14-23)12-10-21;13-11-1-2-12(14-9-11)3-4-15-5-7-16(10-17)8-6-15;1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;8-5-7-3-1-6-2-4-7;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h5-6,13-14H,7-12H2,1-4H3;1-2,9-10H,3-8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;5-6H,1-4H2;
InChIKeyQOEMIULFYYLLBY-UHFFFAOYSA-N
MW1743.39 g/mol
LogP-6.67
Rot. Bonds29

About CID 158715115

CID 158715115 (PubChem CID 158715115) has the molecular formula C55H78B40Br4N10O7 and a molecular weight of 1743.39 g/mol.

Molecular Properties

Compound NameCID 158715115
PubChem CID158715115
Molecular FormulaC55H78B40Br4N10O7
Molecular Weight1743.39 g/mol
Exact Mass1746.65
IUPAC Name—
SMILESBrc1ccc(Br)nc1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C.O=CN1CCN(CCc2ccc(Br)cn2)CC1.O=CN1CCNCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H28BN3O3.C12H16BrN3O.C8H15BO2.C7H6BrN.C5H3Br2N.C5H10N2O.B38/c1-17(2)18(3,4)25-19(24-17)15-5-6-16(20-13-15)7-8-21-9-11-22(14-23)12-10-21;13-11-1-2-12(14-9-11)3-4-15-5-7-16(10-17)8-6-15;1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;8-5-7-3-1-6-2-4-7;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h5-6,13-14H,7-12H2,1-4H3;1-2,9-10H,3-8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;5-6H,1-4H2;
InChIKeyQOEMIULFYYLLBY-UHFFFAOYSA-N
XLogP-6.67
TPSA167.92 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001743.39
LogP ≤ 5-6.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 159796470
CID 159796470
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
CID 140726665
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 141489392
1-[2-(5-methyl-2-pyridinyl)ethyl]piperazine
CID 20791668
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
[6-[2-[methyl-[2-[4,5,5-trimethyl-2-[5-methyl-6-[2-[4,5,5-trimethyl-2-[6-[2-(3-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethoxymethyl]-3-pyridinyl]-1,3,2-dioxaborolan-4-yl]ethyl]amino]ethyl]-3-pyridinyl]boronic acid
CID 174040512
5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159971290
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine
CID 174640077
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 160638542

Frequently Asked Questions

What is the IUPAC name of CID 158715115?
The IUPAC name of CID 158715115 (CID 158715115) is not available.
What is the SMILES notation for CID 158715115?
The canonical SMILES for CID 158715115 is Brc1ccc(Br)nc1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C.O=CN1CCN(CCc2ccc(Br)cn2)CC1.O=CN1CCNCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158715115?
The InChIKey is QOEMIULFYYLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O3.C12H16BrN3O.C8H15BO2.C7H6BrN.C5H3Br2N.C5H10N2O.B38/c1-17(2)18(3,4)25-19(24-17)15-5-6-16(20-13-15)7-8-21-9-11-22(14-23)12-10-21;13-11-1-2-12(14-9-11)3-4-15-5-7-16(10-17)8-6-15;1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;8-5-7-3-1-6-2-4-7;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h5-6,13-14H,7-12H2,1-4H3;1-2,9-10H,3-8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;5-6H,1-4H2;.
What are the key properties of CID 158715115?
CID 158715115 has a molecular weight of 1743.39 g/mol, XLogP of -6.67, 29 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158715115 is sourced from PubChem (CID 158715115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).