CID 159474003

C66H51BF12N15O6 — CID 159474003

IUPAC—
SMILESCOc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.[B]
InChIInChI=1S/3C22H17F4N5O2.B/c3*1-31-19(32)21(30-20(31)27,14-4-6-18(33-2)16(8-14)22(24,25)26)13-3-5-17(23)15(7-13)12-9-28-11-29-10-12;/h3*3-11H,1-2H3,(H2,27,30);/t2*21-;;/m10../s1
InChIKeyUAWOSTLVKRGJEX-SUHUSKRKSA-N
MW1389.02 g/mol
LogP9.64
Rot. Bonds12

About CID 159474003

CID 159474003 (PubChem CID 159474003) has the molecular formula C66H51BF12N15O6 and a molecular weight of 1389.02 g/mol.

Molecular Properties

Compound NameCID 159474003
PubChem CID159474003
Molecular FormulaC66H51BF12N15O6
Molecular Weight1389.02 g/mol
Exact Mass1388.40
IUPAC Name—
SMILESCOc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.[B]
InChIInChI=1S/3C22H17F4N5O2.B/c3*1-31-19(32)21(30-20(31)27,14-4-6-18(33-2)16(8-14)22(24,25)26)13-3-5-17(23)15(7-13)12-9-28-11-29-10-12;/h3*3-11H,1-2H3,(H2,27,30);/t2*21-;;/m10../s1
InChIKeyUAWOSTLVKRGJEX-SUHUSKRKSA-N
XLogP9.64
TPSA281.10 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.02
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 159474003?
The IUPAC name of CID 159474003 (CID 159474003) is not available.
What is the SMILES notation for CID 159474003?
The canonical SMILES for CID 159474003 is COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.COc1ccc([C@]2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F.[B].
What is the InChIKey of CID 159474003?
The InChIKey is UAWOSTLVKRGJEX-SUHUSKRKSA-N. The full InChI is InChI=1S/3C22H17F4N5O2.B/c3*1-31-19(32)21(30-20(31)27,14-4-6-18(33-2)16(8-14)22(24,25)26)13-3-5-17(23)15(7-13)12-9-28-11-29-10-12;/h3*3-11H,1-2H3,(H2,27,30);/t2*21-;;/m10../s1.
What are the key properties of CID 159474003?
CID 159474003 has a molecular weight of 1389.02 g/mol, XLogP of 9.64, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159474003 is sourced from PubChem (CID 159474003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).