CID 157154374

C69H53BCl3F3N14O5U — CID 157154374

IUPAC—
SMILESC1CCOCC1.O=C(O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.O=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCOCC1.[3H][B].[C-]#[N+]c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.[U]
InChIInChI=1S/C24H19ClFN5O2.C20H11ClFN5.C20H12ClFN4O2.C5H10O.BH.U/c25-19-13-17(4-5-20(19)26)28-23-18-12-15(24(32)31-8-10-33-11-9-31)3-6-21(18)29-22(30-23)16-2-1-7-27-14-16;1-23-13-5-7-18-15(9-13)20(25-14-4-6-17(22)16(21)10-14)27-19(26-18)12-3-2-8-24-11-12;21-15-9-13(4-5-16(15)22)24-19-14-8-11(20(27)28)3-6-17(14)25-18(26-19)12-2-1-7-23-10-12;1-2-4-6-5-3-1;;/h1-7,12-14H,8-11H2,(H,28,29,30);2-11H,(H,25,26,27);1-10H,(H,27,28)(H,24,25,26);1-5H2;1H;/i;;;;1T;
InChIKeyFANFEAKFMHTERX-CPJDLHOHSA-N
MW1572.48 g/mol
LogP15.94
Rot. Bonds11

About CID 157154374

CID 157154374 (PubChem CID 157154374) has the molecular formula C69H53BCl3F3N14O5U and a molecular weight of 1572.48 g/mol.

Molecular Properties

Compound NameCID 157154374
PubChem CID157154374
Molecular FormulaC69H53BCl3F3N14O5U
Molecular Weight1572.48 g/mol
Exact Mass1570.40
IUPAC Name—
SMILESC1CCOCC1.O=C(O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.O=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCOCC1.[3H][B].[C-]#[N+]c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.[U]
InChIInChI=1S/C24H19ClFN5O2.C20H11ClFN5.C20H12ClFN4O2.C5H10O.BH.U/c25-19-13-17(4-5-20(19)26)28-23-18-12-15(24(32)31-8-10-33-11-9-31)3-6-21(18)29-22(30-23)16-2-1-7-27-14-16;1-23-13-5-7-18-15(9-13)20(25-14-4-6-17(22)16(21)10-14)27-19(26-18)12-3-2-8-24-11-12;21-15-9-13(4-5-16(15)22)24-19-14-8-11(20(27)28)3-6-17(14)25-18(26-19)12-2-1-7-23-10-12;1-2-4-6-5-3-1;;/h1-7,12-14H,8-11H2,(H,28,29,30);2-11H,(H,25,26,27);1-10H,(H,27,28)(H,24,25,26);1-5H2;1H;/i;;;;1T;
InChIKeyFANFEAKFMHTERX-CPJDLHOHSA-N
XLogP15.94
TPSA232.53 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.48
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157154374?
The IUPAC name of CID 157154374 (CID 157154374) is not available.
What is the SMILES notation for CID 157154374?
The canonical SMILES for CID 157154374 is C1CCOCC1.O=C(O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.O=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCOCC1.[3H][B].[C-]#[N+]c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.[U].
What is the InChIKey of CID 157154374?
The InChIKey is FANFEAKFMHTERX-CPJDLHOHSA-N. The full InChI is InChI=1S/C24H19ClFN5O2.C20H11ClFN5.C20H12ClFN4O2.C5H10O.BH.U/c25-19-13-17(4-5-20(19)26)28-23-18-12-15(24(32)31-8-10-33-11-9-31)3-6-21(18)29-22(30-23)16-2-1-7-27-14-16;1-23-13-5-7-18-15(9-13)20(25-14-4-6-17(22)16(21)10-14)27-19(26-18)12-3-2-8-24-11-12;21-15-9-13(4-5-16(15)22)24-19-14-8-11(20(27)28)3-6-17(14)25-18(26-19)12-2-1-7-23-10-12;1-2-4-6-5-3-1;;/h1-7,12-14H,8-11H2,(H,28,29,30);2-11H,(H,25,26,27);1-10H,(H,27,28)(H,24,25,26);1-5H2;1H;/i;;;;1T;.
What are the key properties of CID 157154374?
CID 157154374 has a molecular weight of 1572.48 g/mol, XLogP of 15.94, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157154374 is sourced from PubChem (CID 157154374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).