CID 157287736

C72H74B2F2N14O9 — CID 157287736

IUPAC—
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN([B]C=O)CC3)cn2)c1=O
InChIInChI=1S/C37H38BFN7O5.C35H36BFN7O4/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-35(2,3)24-14-23-18-39-44(34(48)32(23)27(37)15-24)30-7-5-6-25(26(30)19-45)28-16-29(33(47)42(4)41-28)40-31-9-8-22(17-38-31)21-10-12-43(13-11-21)36-20-46/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);5-9,14-18,20-21,45H,10-13,19H2,1-4H3,(H,38,40)
InChIKeyISRQWMJSIOPJIN-UHFFFAOYSA-N
MW1339.09 g/mol
LogP8.98
Rot. Bonds17

About CID 157287736

CID 157287736 (PubChem CID 157287736) has the molecular formula C72H74B2F2N14O9 and a molecular weight of 1339.09 g/mol.

Molecular Properties

Compound NameCID 157287736
PubChem CID157287736
Molecular FormulaC72H74B2F2N14O9
Molecular Weight1339.09 g/mol
Exact Mass1338.59
IUPAC Name—
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN([B]C=O)CC3)cn2)c1=O
InChIInChI=1S/C37H38BFN7O5.C35H36BFN7O4/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-35(2,3)24-14-23-18-39-44(34(48)32(23)27(37)15-24)30-7-5-6-25(26(30)19-45)28-16-29(33(47)42(4)41-28)40-31-9-8-22(17-38-31)21-10-12-43(13-11-21)36-20-46/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);5-9,14-18,20-21,45H,10-13,19H2,1-4H3,(H,38,40)
InChIKeyISRQWMJSIOPJIN-UHFFFAOYSA-N
XLogP8.98
TPSA276.55 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.09
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157287736?
The IUPAC name of CID 157287736 (CID 157287736) is not available.
What is the SMILES notation for CID 157287736?
The canonical SMILES for CID 157287736 is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN([B]C=O)CC3)cn2)c1=O.
What is the InChIKey of CID 157287736?
The InChIKey is ISRQWMJSIOPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BFN7O5.C35H36BFN7O4/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-35(2,3)24-14-23-18-39-44(34(48)32(23)27(37)15-24)30-7-5-6-25(26(30)19-45)28-16-29(33(47)42(4)41-28)40-31-9-8-22(17-38-31)21-10-12-43(13-11-21)36-20-46/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);5-9,14-18,20-21,45H,10-13,19H2,1-4H3,(H,38,40).
What are the key properties of CID 157287736?
CID 157287736 has a molecular weight of 1339.09 g/mol, XLogP of 8.98, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157287736 is sourced from PubChem (CID 157287736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).