CID 123674269

C66H71B3N9O8 — CID 123674269

IUPAC—
SMILESNCc1cccc(C2CCN(C(=O)c3cc([B]O)c4ccc(-c5cc(B(O)O)c6cncc(C(=O)N7CCC(c8cc(CN)cc(-c9ccc(C(=O)N%10CCC(c%11cccc(CN)c%11)CC%10)c%10c9CC(B(O)O)NC%10)c8)CC7)c6c5)cc4n3)CC2)c1
InChIInChI=1S/C66H71B3N9O8/c70-33-39-3-1-5-45(23-39)42-11-17-76(18-12-42)64(79)52-10-9-51(55-31-63(69(85)86)74-38-56(52)55)50-26-41(35-72)25-48(27-50)44-15-19-77(20-16-44)65(80)58-37-73-36-57-54(58)28-49(29-60(57)68(83)84)47-7-8-53-59(67-82)32-62(75-61(53)30-47)66(81)78-21-13-43(14-22-78)46-6-2-4-40(24-46)34-71/h1-10,23-30,32,36-37,42-44,63,74,82-86H,11-22,31,33-35,38,70-72H2
InChIKeyPSIIYJWYGGLQHU-UHFFFAOYSA-N
MW1150.78 g/mol
LogP4.50
Rot. Bonds14

About CID 123674269

CID 123674269 (PubChem CID 123674269) has the molecular formula C66H71B3N9O8 and a molecular weight of 1150.78 g/mol.

Molecular Properties

Compound NameCID 123674269
PubChem CID123674269
Molecular FormulaC66H71B3N9O8
Molecular Weight1150.78 g/mol
Exact Mass1150.57
IUPAC Name—
SMILESNCc1cccc(C2CCN(C(=O)c3cc([B]O)c4ccc(-c5cc(B(O)O)c6cncc(C(=O)N7CCC(c8cc(CN)cc(-c9ccc(C(=O)N%10CCC(c%11cccc(CN)c%11)CC%10)c%10c9CC(B(O)O)NC%10)c8)CC7)c6c5)cc4n3)CC2)c1
InChIInChI=1S/C66H71B3N9O8/c70-33-39-3-1-5-45(23-39)42-11-17-76(18-12-42)64(79)52-10-9-51(55-31-63(69(85)86)74-38-56(52)55)50-26-41(35-72)25-48(27-50)44-15-19-77(20-16-44)65(80)58-37-73-36-57-54(58)28-49(29-60(57)68(83)84)47-7-8-53-59(67-82)32-62(75-61(53)30-47)66(81)78-21-13-43(14-22-78)46-6-2-4-40(24-46)34-71/h1-10,23-30,32,36-37,42-44,63,74,82-86H,11-22,31,33-35,38,70-72H2
InChIKeyPSIIYJWYGGLQHU-UHFFFAOYSA-N
XLogP4.50
TPSA277.95 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.78
LogP ≤ 54.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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 123674269?
The IUPAC name of CID 123674269 (CID 123674269) is not available.
What is the SMILES notation for CID 123674269?
The canonical SMILES for CID 123674269 is NCc1cccc(C2CCN(C(=O)c3cc([B]O)c4ccc(-c5cc(B(O)O)c6cncc(C(=O)N7CCC(c8cc(CN)cc(-c9ccc(C(=O)N%10CCC(c%11cccc(CN)c%11)CC%10)c%10c9CC(B(O)O)NC%10)c8)CC7)c6c5)cc4n3)CC2)c1.
What is the InChIKey of CID 123674269?
The InChIKey is PSIIYJWYGGLQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71B3N9O8/c70-33-39-3-1-5-45(23-39)42-11-17-76(18-12-42)64(79)52-10-9-51(55-31-63(69(85)86)74-38-56(52)55)50-26-41(35-72)25-48(27-50)44-15-19-77(20-16-44)65(80)58-37-73-36-57-54(58)28-49(29-60(57)68(83)84)47-7-8-53-59(67-82)32-62(75-61(53)30-47)66(81)78-21-13-43(14-22-78)46-6-2-4-40(24-46)34-71/h1-10,23-30,32,36-37,42-44,63,74,82-86H,11-22,31,33-35,38,70-72H2.
What are the key properties of CID 123674269?
CID 123674269 has a molecular weight of 1150.78 g/mol, XLogP of 4.50, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123674269 is sourced from PubChem (CID 123674269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).