CID 159796470

C53H73B35Br4F6N7O4 — CID 159796470

IUPAC—
SMILESBrc1ccc(Br)nc1.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C.FC1(F)CCN(CCc2ccc(Br)cn2)C1.FC1(F)CCNC1.[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/C17H25BF2N2O2.C11H13BrF2N2.C8H15BO2.C7H6BrN.C5H3Br2N.C4H7F2N.CH4.B33/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22;12-9-1-2-10(15-7-9)3-5-16-6-4-11(13,14)8-16;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;5-4(6)1-2-7-3-4;;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h5-6,11H,7-10,12H2,1-4H3;1-2,7H,3-6,8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;7H,1-3H2;1H4;
InChIKeyJJAIWXQGDDDVKK-UHFFFAOYSA-N
MW1684.24 g/mol
LogP0.57
Rot. Bonds24

About CID 159796470

CID 159796470 (PubChem CID 159796470) has the molecular formula C53H73B35Br4F6N7O4 and a molecular weight of 1684.24 g/mol.

Molecular Properties

Compound NameCID 159796470
PubChem CID159796470
Molecular FormulaC53H73B35Br4F6N7O4
Molecular Weight1684.24 g/mol
Exact Mass1686.56
IUPAC Name—
SMILESBrc1ccc(Br)nc1.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C.FC1(F)CCN(CCc2ccc(Br)cn2)C1.FC1(F)CCNC1.[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/C17H25BF2N2O2.C11H13BrF2N2.C8H15BO2.C7H6BrN.C5H3Br2N.C4H7F2N.CH4.B33/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22;12-9-1-2-10(15-7-9)3-5-16-6-4-11(13,14)8-16;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;5-4(6)1-2-7-3-4;;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h5-6,11H,7-10,12H2,1-4H3;1-2,7H,3-6,8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;7H,1-3H2;1H4;
InChIKeyJJAIWXQGDDDVKK-UHFFFAOYSA-N
XLogP0.57
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 158715115
CID 158715115
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
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine
CID 147373265
3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane
CID 157374319
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
CID 140726665
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71304524
CID 161107183
CID 161107183
[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
[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol
CID 158995634

Frequently Asked Questions

What is the IUPAC name of CID 159796470?
The IUPAC name of CID 159796470 (CID 159796470) is not available.
What is the SMILES notation for CID 159796470?
The canonical SMILES for CID 159796470 is Brc1ccc(Br)nc1.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(Br)cn1.CC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C.FC1(F)CCN(CCc2ccc(Br)cn2)C1.FC1(F)CCNC1.[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 159796470?
The InChIKey is JJAIWXQGDDDVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF2N2O2.C11H13BrF2N2.C8H15BO2.C7H6BrN.C5H3Br2N.C4H7F2N.CH4.B33/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22;12-9-1-2-10(15-7-9)3-5-16-6-4-11(13,14)8-16;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;5-4(6)1-2-7-3-4;;1-18-27(19(2)3)31(26(16)17)33(30(24(12)13)25(14)15)32(28(20(4)5)21(6)7)29(22(8)9)23(10)11/h5-6,11H,7-10,12H2,1-4H3;1-2,7H,3-6,8H2;6H,1H2,2-5H3;2-5H,1H2;1-3H;7H,1-3H2;1H4;.
What are the key properties of CID 159796470?
CID 159796470 has a molecular weight of 1684.24 g/mol, XLogP of 0.57, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159796470 is sourced from PubChem (CID 159796470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).