CID 158161822

C71H74BBrF4N8O10S3 — CID 158161822

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)CCC4)c2F)c2ccccc12.O=C1CCCc2ccc(Br)cc21.S.S=S
InChIInChI=1S/C32H28F2N4O4.C28H31BF2N4O5.C10H9BrO.CH4.S2.H2S/c33-21-15-26(37(16-21)29(41)17-38-25-9-2-1-7-23(25)31(36-38)32(35)42)28(40)14-20-6-3-8-22(30(20)34)19-12-11-18-5-4-10-27(39)24(18)13-19;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;11-8-5-4-7-2-1-3-10(12)9(7)6-8;;1-2;/h1-3,6-9,11-13,21,26H,4-5,10,14-17H2,(H2,35,42);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);4-6H,1-3H2;1H4;;1H2/t21-,26+;17-,21+;;;;/m11..../s1
InChIKeyFWJBULCKRAHMGZ-WKWFRTPUSA-N
MW1462.33 g/mol
LogP10.25
Rot. Bonds14

About CID 158161822

CID 158161822 (PubChem CID 158161822) has the molecular formula C71H74BBrF4N8O10S3 and a molecular weight of 1462.33 g/mol.

Molecular Properties

Compound NameCID 158161822
PubChem CID158161822
Molecular FormulaC71H74BBrF4N8O10S3
Molecular Weight1462.33 g/mol
Exact Mass1460.39
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)CCC4)c2F)c2ccccc12.O=C1CCCc2ccc(Br)cc21.S.S=S
InChIInChI=1S/C32H28F2N4O4.C28H31BF2N4O5.C10H9BrO.CH4.S2.H2S/c33-21-15-26(37(16-21)29(41)17-38-25-9-2-1-7-23(25)31(36-38)32(35)42)28(40)14-20-6-3-8-22(30(20)34)19-12-11-18-5-4-10-27(39)24(18)13-19;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;11-8-5-4-7-2-1-3-10(12)9(7)6-8;;1-2;/h1-3,6-9,11-13,21,26H,4-5,10,14-17H2,(H2,35,42);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);4-6H,1-3H2;1H4;;1H2/t21-,26+;17-,21+;;;;/m11..../s1
InChIKeyFWJBULCKRAHMGZ-WKWFRTPUSA-N
XLogP10.25
TPSA249.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.33
LogP ≤ 510.25
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 158161822?
The IUPAC name of CID 158161822 (CID 158161822) is not available.
What is the SMILES notation for CID 158161822?
The canonical SMILES for CID 158161822 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)CCC4)c2F)c2ccccc12.O=C1CCCc2ccc(Br)cc21.S.S=S.
What is the InChIKey of CID 158161822?
The InChIKey is FWJBULCKRAHMGZ-WKWFRTPUSA-N. The full InChI is InChI=1S/C32H28F2N4O4.C28H31BF2N4O5.C10H9BrO.CH4.S2.H2S/c33-21-15-26(37(16-21)29(41)17-38-25-9-2-1-7-23(25)31(36-38)32(35)42)28(40)14-20-6-3-8-22(30(20)34)19-12-11-18-5-4-10-27(39)24(18)13-19;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;11-8-5-4-7-2-1-3-10(12)9(7)6-8;;1-2;/h1-3,6-9,11-13,21,26H,4-5,10,14-17H2,(H2,35,42);5-11,17,21H,12-15H2,1-4H3,(H2,32,38);4-6H,1-3H2;1H4;;1H2/t21-,26+;17-,21+;;;;/m11..../s1.
What are the key properties of CID 158161822?
CID 158161822 has a molecular weight of 1462.33 g/mol, XLogP of 10.25, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158161822 is sourced from PubChem (CID 158161822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).