CID 164961185

C36H39B2BrN4O7 — CID 164961185

IUPAC—
SMILESO=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(-c3ccnc(N4C[C@H]5C[C@@H]4CO5)c3)cc21.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21
InChIInChI=1S/C23H25BN3O4.C13H14BBrNO3/c28-13-24-26-22(23(29)30)19-3-1-2-14-4-5-15(8-20(14)19)16-6-7-25-21(9-16)27-11-18-10-17(27)12-31-18;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h4-9,13,17-19,22,26H,1-3,10-12H2,(H,29,30);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,18-,19-,22+;10-,12+/m11/s1
InChIKeyVQMNMERLCHGBGP-IBYLYYGNSA-N
MW741.26 g/mol
LogP3.72
Rot. Bonds12

About CID 164961185

CID 164961185 (PubChem CID 164961185) has the molecular formula C36H39B2BrN4O7 and a molecular weight of 741.26 g/mol.

Molecular Properties

Compound NameCID 164961185
PubChem CID164961185
Molecular FormulaC36H39B2BrN4O7
Molecular Weight741.26 g/mol
Exact Mass740.22
IUPAC Name—
SMILESO=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(-c3ccnc(N4C[C@H]5C[C@@H]4CO5)c3)cc21.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21
InChIInChI=1S/C23H25BN3O4.C13H14BBrNO3/c28-13-24-26-22(23(29)30)19-3-1-2-14-4-5-15(8-20(14)19)16-6-7-25-21(9-16)27-11-18-10-17(27)12-31-18;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h4-9,13,17-19,22,26H,1-3,10-12H2,(H,29,30);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,18-,19-,22+;10-,12+/m11/s1
InChIKeyVQMNMERLCHGBGP-IBYLYYGNSA-N
XLogP3.72
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.26
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 164961185?
The IUPAC name of CID 164961185 (CID 164961185) is not available.
What is the SMILES notation for CID 164961185?
The canonical SMILES for CID 164961185 is O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(-c3ccnc(N4C[C@H]5C[C@@H]4CO5)c3)cc21.O=C[B]N[C@H](C(=O)O)[C@@H]1CCCc2ccc(Br)cc21.
What is the InChIKey of CID 164961185?
The InChIKey is VQMNMERLCHGBGP-IBYLYYGNSA-N. The full InChI is InChI=1S/C23H25BN3O4.C13H14BBrNO3/c28-13-24-26-22(23(29)30)19-3-1-2-14-4-5-15(8-20(14)19)16-6-7-25-21(9-16)27-11-18-10-17(27)12-31-18;15-9-5-4-8-2-1-3-10(11(8)6-9)12(13(18)19)16-14-7-17/h4-9,13,17-19,22,26H,1-3,10-12H2,(H,29,30);4-7,10,12,16H,1-3H2,(H,18,19)/t17-,18-,19-,22+;10-,12+/m11/s1.
What are the key properties of CID 164961185?
CID 164961185 has a molecular weight of 741.26 g/mol, XLogP of 3.72, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164961185 is sourced from PubChem (CID 164961185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).