CID 142562796

C28H27B5N6OS — CID 142562796

IUPAC—
SMILES[B]C1(C)N(c2cc(C(=C)Nc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([B])(S)C([B])(C)C([B])([B])C1(C)O
InChIInChI=1S/C28H27B5N6OS/c1-16(37-22-11-20-10-18(6-7-19(20)13-36-22)21-14-34-15-38(21)5)17-8-9-35-23(12-17)39-26(4,30)25(3,40)27(31,32)24(2,29)28(39,33)41/h6-15,40-41H,1H2,2-5H3,(H,36,37)
InChIKeyYOOFTQBVVXZZBM-UHFFFAOYSA-N
MW549.69 g/mol
LogP3.12
Rot. Bonds5

About CID 142562796

CID 142562796 (PubChem CID 142562796) has the molecular formula C28H27B5N6OS and a molecular weight of 549.69 g/mol.

Molecular Properties

Compound NameCID 142562796
PubChem CID142562796
Molecular FormulaC28H27B5N6OS
Molecular Weight549.69 g/mol
Exact Mass550.24
IUPAC Name—
SMILES[B]C1(C)N(c2cc(C(=C)Nc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([B])(S)C([B])(C)C([B])([B])C1(C)O
InChIInChI=1S/C28H27B5N6OS/c1-16(37-22-11-20-10-18(6-7-19(20)13-36-22)21-14-34-15-38(21)5)17-8-9-35-23(12-17)39-26(4,30)25(3,40)27(31,32)24(2,29)28(39,33)41/h6-15,40-41H,1H2,2-5H3,(H,36,37)
InChIKeyYOOFTQBVVXZZBM-UHFFFAOYSA-N
XLogP3.12
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142562796?
The IUPAC name of CID 142562796 (CID 142562796) is not available.
What is the SMILES notation for CID 142562796?
The canonical SMILES for CID 142562796 is [B]C1(C)N(c2cc(C(=C)Nc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([B])(S)C([B])(C)C([B])([B])C1(C)O.
What is the InChIKey of CID 142562796?
The InChIKey is YOOFTQBVVXZZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27B5N6OS/c1-16(37-22-11-20-10-18(6-7-19(20)13-36-22)21-14-34-15-38(21)5)17-8-9-35-23(12-17)39-26(4,30)25(3,40)27(31,32)24(2,29)28(39,33)41/h6-15,40-41H,1H2,2-5H3,(H,36,37).
What are the key properties of CID 142562796?
CID 142562796 has a molecular weight of 549.69 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142562796 is sourced from PubChem (CID 142562796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).