CID 177201846

C34H31B2ClF8N7O — CID 177201846

IUPAC—
SMILESFc1ccc(Cl)cc1.[B]C(O)([B]C(C)C)n1/c(=N\C)n(CC(F)(F)F)c2cc(Nc3nc(C)nc4c(C(F)(F)F)cc(F)cc34)c3c(c21)C(=C)NC3C
InChIInChI=1S/C28H27B2F7N7O.C6H4ClF/c1-11(2)30-28(29,45)44-23-19(43(25(44)38-6)10-26(32,33)34)9-18(20-12(3)39-13(4)21(20)23)42-24-16-7-15(31)8-17(27(35,36)37)22(16)40-14(5)41-24;7-5-1-3-6(8)4-2-5/h7-9,11-12,39,45H,4,10H2,1-3,5-6H3,(H,40,41,42);1-4H/b38-25-;
InChIKeyICYQYRVTQWHFBN-UHSMSFEGSA-N
MW762.73 g/mol
LogP8.06
Rot. Bonds6

About CID 177201846

CID 177201846 (PubChem CID 177201846) has the molecular formula C34H31B2ClF8N7O and a molecular weight of 762.73 g/mol.

Molecular Properties

Compound NameCID 177201846
PubChem CID177201846
Molecular FormulaC34H31B2ClF8N7O
Molecular Weight762.73 g/mol
Exact Mass762.23
IUPAC Name—
SMILESFc1ccc(Cl)cc1.[B]C(O)([B]C(C)C)n1/c(=N\C)n(CC(F)(F)F)c2cc(Nc3nc(C)nc4c(C(F)(F)F)cc(F)cc34)c3c(c21)C(=C)NC3C
InChIInChI=1S/C28H27B2F7N7O.C6H4ClF/c1-11(2)30-28(29,45)44-23-19(43(25(44)38-6)10-26(32,33)34)9-18(20-12(3)39-13(4)21(20)23)42-24-16-7-15(31)8-17(27(35,36)37)22(16)40-14(5)41-24;7-5-1-3-6(8)4-2-5/h7-9,11-12,39,45H,4,10H2,1-3,5-6H3,(H,40,41,42);1-4H/b38-25-;
InChIKeyICYQYRVTQWHFBN-UHSMSFEGSA-N
XLogP8.06
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.73
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 177201846?
The IUPAC name of CID 177201846 (CID 177201846) is not available.
What is the SMILES notation for CID 177201846?
The canonical SMILES for CID 177201846 is Fc1ccc(Cl)cc1.[B]C(O)([B]C(C)C)n1/c(=N\C)n(CC(F)(F)F)c2cc(Nc3nc(C)nc4c(C(F)(F)F)cc(F)cc34)c3c(c21)C(=C)NC3C.
What is the InChIKey of CID 177201846?
The InChIKey is ICYQYRVTQWHFBN-UHSMSFEGSA-N. The full InChI is InChI=1S/C28H27B2F7N7O.C6H4ClF/c1-11(2)30-28(29,45)44-23-19(43(25(44)38-6)10-26(32,33)34)9-18(20-12(3)39-13(4)21(20)23)42-24-16-7-15(31)8-17(27(35,36)37)22(16)40-14(5)41-24;7-5-1-3-6(8)4-2-5/h7-9,11-12,39,45H,4,10H2,1-3,5-6H3,(H,40,41,42);1-4H/b38-25-;.
What are the key properties of CID 177201846?
CID 177201846 has a molecular weight of 762.73 g/mol, XLogP of 8.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201846 is sourced from PubChem (CID 177201846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).