CID 157145120

C102H95BF3I2N8O13S2 — CID 157145120

IUPAC—
SMILESCC#CC#CC#CC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.I.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S
InChIInChI=1S/C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.C8H6.HI.S2/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;1-3-5-7-8-6-4-2;;1-2/h5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1-2H3;1H;
InChIKeyZXHYTKLZMNVBTO-UHFFFAOYSA-N
MW2026.67 g/mol
LogP21.45
Rot. Bonds13

About CID 157145120

CID 157145120 (PubChem CID 157145120) has the molecular formula C102H95BF3I2N8O13S2 and a molecular weight of 2026.67 g/mol.

Molecular Properties

Compound NameCID 157145120
PubChem CID157145120
Molecular FormulaC102H95BF3I2N8O13S2
Molecular Weight2026.67 g/mol
Exact Mass2025.46
IUPAC Name—
SMILESCC#CC#CC#CC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.I.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S
InChIInChI=1S/C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.C8H6.HI.S2/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;1-3-5-7-8-6-4-2;;1-2/h5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1-2H3;1H;
InChIKeyZXHYTKLZMNVBTO-UHFFFAOYSA-N
XLogP21.45
TPSA243.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002026.67
LogP ≤ 521.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157145120?
The IUPAC name of CID 157145120 (CID 157145120) is not available.
What is the SMILES notation for CID 157145120?
The canonical SMILES for CID 157145120 is CC#CC#CC#CC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.I.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S.
What is the InChIKey of CID 157145120?
The InChIKey is ZXHYTKLZMNVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.C8H6.HI.S2/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;1-3-5-7-8-6-4-2;;1-2/h5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1-2H3;1H;.
What are the key properties of CID 157145120?
CID 157145120 has a molecular weight of 2026.67 g/mol, XLogP of 21.45, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157145120 is sourced from PubChem (CID 157145120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).