CID 158974727

C41H53B47Br3N7O9 — CID 158974727

IUPAC—
SMILESCC(C)(CO)CC(=O)c1ccc(Br)cn1.CC(C)(N)CO.CC1(C)COC(c2ccc(B(O)O)cn2)=N1.CC1(C)COC(c2ccc(Br)cn2)=N1.O=C(O)c1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C11H14BrNO2.C10H13BN2O3.C10H11BrN2O.C6H4BrNO2.C4H11NO.B46/c1-11(2,7-14)5-10(15)9-4-3-8(12)6-13-9;1-10(2)6-16-9(13-10)8-4-3-7(5-12-8)11(14)15;1-10(2)6-14-9(13-10)8-4-3-7(11)5-12-8;7-4-1-2-5(6(9)10)8-3-4;1-4(2,5)3-6;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h3-4,6,14H,5,7H2,1-2H3;3-5,14-15H,6H2,1-2H3;3-5H,6H2,1-2H3;1-3H,(H,9,10);6H,3,5H2,1-2H3;
InChIKeyLUHPFIYGHZLNMF-UHFFFAOYSA-N
MW1535.79 g/mol
LogP-12.11
Rot. Bonds30

About CID 158974727

CID 158974727 (PubChem CID 158974727) has the molecular formula C41H53B47Br3N7O9 and a molecular weight of 1535.79 g/mol.

Molecular Properties

Compound NameCID 158974727
PubChem CID158974727
Molecular FormulaC41H53B47Br3N7O9
Molecular Weight1535.79 g/mol
Exact Mass1541.58
IUPAC Name—
SMILESCC(C)(CO)CC(=O)c1ccc(Br)cn1.CC(C)(N)CO.CC1(C)COC(c2ccc(B(O)O)cn2)=N1.CC1(C)COC(c2ccc(Br)cn2)=N1.O=C(O)c1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C11H14BrNO2.C10H13BN2O3.C10H11BrN2O.C6H4BrNO2.C4H11NO.B46/c1-11(2,7-14)5-10(15)9-4-3-8(12)6-13-9;1-10(2)6-16-9(13-10)8-4-3-7(5-12-8)11(14)15;1-10(2)6-14-9(13-10)8-4-3-7(11)5-12-8;7-4-1-2-5(6(9)10)8-3-4;1-4(2,5)3-6;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h3-4,6,14H,5,7H2,1-2H3;3-5,14-15H,6H2,1-2H3;3-5H,6H2,1-2H3;1-3H,(H,9,10);6H,3,5H2,1-2H3;
InChIKeyLUHPFIYGHZLNMF-UHFFFAOYSA-N
XLogP-12.11
TPSA256.05 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.79
LogP ≤ 5-12.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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 158974727?
The IUPAC name of CID 158974727 (CID 158974727) is not available.
What is the SMILES notation for CID 158974727?
The canonical SMILES for CID 158974727 is CC(C)(CO)CC(=O)c1ccc(Br)cn1.CC(C)(N)CO.CC1(C)COC(c2ccc(B(O)O)cn2)=N1.CC1(C)COC(c2ccc(Br)cn2)=N1.O=C(O)c1ccc(Br)cn1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158974727?
The InChIKey is LUHPFIYGHZLNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2.C10H13BN2O3.C10H11BrN2O.C6H4BrNO2.C4H11NO.B46/c1-11(2,7-14)5-10(15)9-4-3-8(12)6-13-9;1-10(2)6-16-9(13-10)8-4-3-7(5-12-8)11(14)15;1-10(2)6-14-9(13-10)8-4-3-7(11)5-12-8;7-4-1-2-5(6(9)10)8-3-4;1-4(2,5)3-6;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h3-4,6,14H,5,7H2,1-2H3;3-5,14-15H,6H2,1-2H3;3-5H,6H2,1-2H3;1-3H,(H,9,10);6H,3,5H2,1-2H3;.
What are the key properties of CID 158974727?
CID 158974727 has a molecular weight of 1535.79 g/mol, XLogP of -12.11, 30 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158974727 is sourced from PubChem (CID 158974727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).