CID 161228017

C69H60BF6N12O6 — CID 161228017

IUPAC—
SMILESCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.Cc1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)ccc1OC(F)(F)F.[B]
InChIInChI=1S/C23H18F4N4O2.2C23H21FN4O2.B/c1-13-11-16(8-9-18(13)33-23(25,26)27)22(20(32)31(2)21(28)30-22)15-6-3-5-14(12-15)17-7-4-10-29-19(17)24;2*1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24;/h3-12H,1-2H3,(H2,28,30);2*4-13H,1-3H3,(H2,25,27);/t22-;23-;;/m01../s1
InChIKeyRVVCDRSBHHDEBT-FXUJPUJRSA-N
MW1278.12 g/mol
LogP10.21
Rot. Bonds12

About CID 161228017

CID 161228017 (PubChem CID 161228017) has the molecular formula C69H60BF6N12O6 and a molecular weight of 1278.12 g/mol.

Molecular Properties

Compound NameCID 161228017
PubChem CID161228017
Molecular FormulaC69H60BF6N12O6
Molecular Weight1278.12 g/mol
Exact Mass1277.48
IUPAC Name—
SMILESCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.Cc1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)ccc1OC(F)(F)F.[B]
InChIInChI=1S/C23H18F4N4O2.2C23H21FN4O2.B/c1-13-11-16(8-9-18(13)33-23(25,26)27)22(20(32)31(2)21(28)30-22)15-6-3-5-14(12-15)17-7-4-10-29-19(17)24;2*1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24;/h3-12H,1-2H3,(H2,28,30);2*4-13H,1-3H3,(H2,25,27);/t22-;23-;;/m01../s1
InChIKeyRVVCDRSBHHDEBT-FXUJPUJRSA-N
XLogP10.21
TPSA242.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.12
LogP ≤ 510.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161228017?
The IUPAC name of CID 161228017 (CID 161228017) is not available.
What is the SMILES notation for CID 161228017?
The canonical SMILES for CID 161228017 is COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C.Cc1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)ccc1OC(F)(F)F.[B].
What is the InChIKey of CID 161228017?
The InChIKey is RVVCDRSBHHDEBT-FXUJPUJRSA-N. The full InChI is InChI=1S/C23H18F4N4O2.2C23H21FN4O2.B/c1-13-11-16(8-9-18(13)33-23(25,26)27)22(20(32)31(2)21(28)30-22)15-6-3-5-14(12-15)17-7-4-10-29-19(17)24;2*1-14-12-17(9-10-19(14)30-3)23(21(29)28(2)22(25)27-23)16-7-4-6-15(13-16)18-8-5-11-26-20(18)24;/h3-12H,1-2H3,(H2,28,30);2*4-13H,1-3H3,(H2,25,27);/t22-;23-;;/m01../s1.
What are the key properties of CID 161228017?
CID 161228017 has a molecular weight of 1278.12 g/mol, XLogP of 10.21, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161228017 is sourced from PubChem (CID 161228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).