CID 158688268

C103H118B3Br2N9O19 — CID 158688268

IUPAC—
SMILESCC#N.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1OC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[B][B]
InChIInChI=1S/C27H31BN2O5.C21H19BrN2O3.C21H20N2O4.C20H17BrN2O3.2C6H14O2.C2H3N.B2/c1-24(2)25(3,4)35-28(34-24)19-10-11-21-20(16-19)27(22(31)30(5)23(32)29-27)26(33-21)14-12-17-8-6-7-9-18(17)13-15-26;1-24-18(25)21(23-19(24)26)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;1-23-18(25)21(22-19(23)26)16-12-15(24)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;21-14-5-6-16-15(11-14)20(17(24)22-18(25)23-20)19(26-16)9-7-12-3-1-2-4-13(12)8-10-19;2*1-5(2,7)6(3,4)8;1-2-3;1-2/h6-11,16H,12-15H2,1-5H3,(H,29,32);2-7,12H,8-11H2,1H3,(H,23,26);2-7,12,24H,8-11H2,1H3,(H,22,26);1-6,11H,7-10H2,(H2,22,23,24,25);2*7-8H,1-4H3;1H3;
InChIKeyFZXDPDIVGFBXBM-UHFFFAOYSA-N
MW1978.36 g/mol
LogP13.11
Rot. Bonds3

About CID 158688268

CID 158688268 (PubChem CID 158688268) has the molecular formula C103H118B3Br2N9O19 and a molecular weight of 1978.36 g/mol.

Molecular Properties

Compound NameCID 158688268
PubChem CID158688268
Molecular FormulaC103H118B3Br2N9O19
Molecular Weight1978.36 g/mol
Exact Mass1975.72
IUPAC Name—
SMILESCC#N.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1OC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[B][B]
InChIInChI=1S/C27H31BN2O5.C21H19BrN2O3.C21H20N2O4.C20H17BrN2O3.2C6H14O2.C2H3N.B2/c1-24(2)25(3,4)35-28(34-24)19-10-11-21-20(16-19)27(22(31)30(5)23(32)29-27)26(33-21)14-12-17-8-6-7-9-18(17)13-15-26;1-24-18(25)21(23-19(24)26)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;1-23-18(25)21(22-19(23)26)16-12-15(24)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;21-14-5-6-16-15(11-14)20(17(24)22-18(25)23-20)19(26-16)9-7-12-3-1-2-4-13(12)8-10-19;2*1-5(2,7)6(3,4)8;1-2-3;1-2/h6-11,16H,12-15H2,1-5H3,(H,29,32);2-7,12H,8-11H2,1H3,(H,23,26);2-7,12,24H,8-11H2,1H3,(H,22,26);1-6,11H,7-10H2,(H2,22,23,24,25);2*7-8H,1-4H3;1H3;
InChIKeyFZXDPDIVGFBXBM-UHFFFAOYSA-N
XLogP13.11
TPSA386.75 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.36
LogP ≤ 513.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze CID 158688268 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158906881
CID 158906881
CID 58197520
CID 58197520
CID 90761450
CID 90761450
CID 158526623
CID 158526623
6-bromo-4,4-dimethyl-2,3-dihydro-1H-naphthalene;2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159131000
(3R)-5-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 154872521
N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide
CID 118592487
CID 58197013
CID 58197013
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
CID 58198089
CID 58198089
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
CID 159456716
CID 159456716

Frequently Asked Questions

What is the IUPAC name of CID 158688268?
The IUPAC name of CID 158688268 (CID 158688268) is not available.
What is the SMILES notation for CID 158688268?
The canonical SMILES for CID 158688268 is CC#N.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1OC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1OC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[B][B].
What is the InChIKey of CID 158688268?
The InChIKey is FZXDPDIVGFBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2O5.C21H19BrN2O3.C21H20N2O4.C20H17BrN2O3.2C6H14O2.C2H3N.B2/c1-24(2)25(3,4)35-28(34-24)19-10-11-21-20(16-19)27(22(31)30(5)23(32)29-27)26(33-21)14-12-17-8-6-7-9-18(17)13-15-26;1-24-18(25)21(23-19(24)26)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;1-23-18(25)21(22-19(23)26)16-12-15(24)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20;21-14-5-6-16-15(11-14)20(17(24)22-18(25)23-20)19(26-16)9-7-12-3-1-2-4-13(12)8-10-19;2*1-5(2,7)6(3,4)8;1-2-3;1-2/h6-11,16H,12-15H2,1-5H3,(H,29,32);2-7,12H,8-11H2,1H3,(H,23,26);2-7,12,24H,8-11H2,1H3,(H,22,26);1-6,11H,7-10H2,(H2,22,23,24,25);2*7-8H,1-4H3;1H3;.
What are the key properties of CID 158688268?
CID 158688268 has a molecular weight of 1978.36 g/mol, XLogP of 13.11, 3 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158688268 is sourced from PubChem (CID 158688268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).