CID 158185034

C69H70BBrF4N8O10S3 — CID 158185034

IUPAC—
SMILESC.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)C(=O)CC4)c2F)c2ccccc12.O=C1CCc2ccc(Br)cc21.S.S=S
InChIInChI=1S/C31H26F2N4O4.C28H31BF2N4O5.C9H7BrO.CH4.S2.H2S/c32-20-14-25(36(15-20)28(40)16-37-24-7-2-1-5-22(24)30(35-37)31(34)41)27(39)13-19-4-3-6-21(29(19)33)18-9-8-17-10-11-26(38)23(17)12-18;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;10-7-3-1-6-2-4-9(11)8(6)5-7;;1-2;/h1-9,12,20,25H,10-11,13-16H2,(H2,34,41);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1,3,5H,2,4H2;1H4;;1H2/t20-,25+;17-,21+;;;;/m11..../s1
InChIKeyFZASVSIVROFZHV-NUGVFPEBSA-N
MW1434.27 g/mol
LogP9.47
Rot. Bonds14

About CID 158185034

CID 158185034 (PubChem CID 158185034) has the molecular formula C69H70BBrF4N8O10S3 and a molecular weight of 1434.27 g/mol.

Molecular Properties

Compound NameCID 158185034
PubChem CID158185034
Molecular FormulaC69H70BBrF4N8O10S3
Molecular Weight1434.27 g/mol
Exact Mass1432.36
IUPAC Name—
SMILESC.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)C(=O)CC4)c2F)c2ccccc12.O=C1CCc2ccc(Br)cc21.S.S=S
InChIInChI=1S/C31H26F2N4O4.C28H31BF2N4O5.C9H7BrO.CH4.S2.H2S/c32-20-14-25(36(15-20)28(40)16-37-24-7-2-1-5-22(24)30(35-37)31(34)41)27(39)13-19-4-3-6-21(29(19)33)18-9-8-17-10-11-26(38)23(17)12-18;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;10-7-3-1-6-2-4-9(11)8(6)5-7;;1-2;/h1-9,12,20,25H,10-11,13-16H2,(H2,34,41);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1,3,5H,2,4H2;1H4;;1H2/t20-,25+;17-,21+;;;;/m11..../s1
InChIKeyFZASVSIVROFZHV-NUGVFPEBSA-N
XLogP9.47
TPSA249.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.27
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158185034?
The IUPAC name of CID 158185034 (CID 158185034) is not available.
What is the SMILES notation for CID 158185034?
The canonical SMILES for CID 158185034 is C.CC1(C)OB(c2cccc(CC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)OC1(C)C.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)C(=O)CC4)c2F)c2ccccc12.O=C1CCc2ccc(Br)cc21.S.S=S.
What is the InChIKey of CID 158185034?
The InChIKey is FZASVSIVROFZHV-NUGVFPEBSA-N. The full InChI is InChI=1S/C31H26F2N4O4.C28H31BF2N4O5.C9H7BrO.CH4.S2.H2S/c32-20-14-25(36(15-20)28(40)16-37-24-7-2-1-5-22(24)30(35-37)31(34)41)27(39)13-19-4-3-6-21(29(19)33)18-9-8-17-10-11-26(38)23(17)12-18;1-27(2)28(3,4)40-29(39-27)19-10-7-8-16(24(19)31)12-22(36)21-13-17(30)14-34(21)23(37)15-35-20-11-6-5-9-18(20)25(33-35)26(32)38;10-7-3-1-6-2-4-9(11)8(6)5-7;;1-2;/h1-9,12,20,25H,10-11,13-16H2,(H2,34,41);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);1,3,5H,2,4H2;1H4;;1H2/t20-,25+;17-,21+;;;;/m11..../s1.
What are the key properties of CID 158185034?
CID 158185034 has a molecular weight of 1434.27 g/mol, XLogP of 9.47, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158185034 is sourced from PubChem (CID 158185034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).