CID 158824842

C69H85BN9O10 — CID 158824842

IUPAC—
SMILESCC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)N4CCC(O)CC4)cc(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)O)cc(C(C)(C)C)c3)c12.OC1CCCCC1.[3H][B]O
InChIInChI=1S/C33H37N5O4.C28H28N4O4.C6H12O.C2H6.BH2O/c1-17-28(18(2)42-37-17)25-15-26-24(16-27(25)41-7)29-30(34-19(3)35-31(29)36-26)20-12-21(14-22(13-20)33(4,5)6)32(40)38-10-8-23(39)9-11-38;1-13-23(14(2)36-32-13)20-11-21-19(12-22(20)35-7)24-25(29-15(3)30-26(24)31-21)16-8-17(27(33)34)10-18(9-16)28(4,5)6;7-6-4-2-1-3-5-6;2*1-2/h12-16,23,39H,8-11H2,1-7H3,(H,34,35,36);8-12H,1-7H3,(H,33,34)(H,29,30,31);6-7H,1-5H2;1-2H3;1-2H/i;;;;1T
InChIKeyLKIUHDZSDSZPAG-JKSKNYFNSA-N
MW1213.31 g/mol
LogP13.76
Rot. Bonds8

About CID 158824842

CID 158824842 (PubChem CID 158824842) has the molecular formula C69H85BN9O10 and a molecular weight of 1213.31 g/mol.

Molecular Properties

Compound NameCID 158824842
PubChem CID158824842
Molecular FormulaC69H85BN9O10
Molecular Weight1213.31 g/mol
Exact Mass1212.66
IUPAC Name—
SMILESCC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)N4CCC(O)CC4)cc(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)O)cc(C(C)(C)C)c3)c12.OC1CCCCC1.[3H][B]O
InChIInChI=1S/C33H37N5O4.C28H28N4O4.C6H12O.C2H6.BH2O/c1-17-28(18(2)42-37-17)25-15-26-24(16-27(25)41-7)29-30(34-19(3)35-31(29)36-26)20-12-21(14-22(13-20)33(4,5)6)32(40)38-10-8-23(39)9-11-38;1-13-23(14(2)36-32-13)20-11-21-19(12-22(20)35-7)24-25(29-15(3)30-26(24)31-21)16-8-17(27(33)34)10-18(9-16)28(4,5)6;7-6-4-2-1-3-5-6;2*1-2/h12-16,23,39H,8-11H2,1-7H3,(H,34,35,36);8-12H,1-7H3,(H,33,34)(H,29,30,31);6-7H,1-5H2;1-2H3;1-2H/i;;;;1T
InChIKeyLKIUHDZSDSZPAG-JKSKNYFNSA-N
XLogP13.76
TPSA271.96 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.31
LogP ≤ 513.76
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 158824842?
The IUPAC name of CID 158824842 (CID 158824842) is not available.
What is the SMILES notation for CID 158824842?
The canonical SMILES for CID 158824842 is CC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)N4CCC(O)CC4)cc(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)O)cc(C(C)(C)C)c3)c12.OC1CCCCC1.[3H][B]O.
What is the InChIKey of CID 158824842?
The InChIKey is LKIUHDZSDSZPAG-JKSKNYFNSA-N. The full InChI is InChI=1S/C33H37N5O4.C28H28N4O4.C6H12O.C2H6.BH2O/c1-17-28(18(2)42-37-17)25-15-26-24(16-27(25)41-7)29-30(34-19(3)35-31(29)36-26)20-12-21(14-22(13-20)33(4,5)6)32(40)38-10-8-23(39)9-11-38;1-13-23(14(2)36-32-13)20-11-21-19(12-22(20)35-7)24-25(29-15(3)30-26(24)31-21)16-8-17(27(33)34)10-18(9-16)28(4,5)6;7-6-4-2-1-3-5-6;2*1-2/h12-16,23,39H,8-11H2,1-7H3,(H,34,35,36);8-12H,1-7H3,(H,33,34)(H,29,30,31);6-7H,1-5H2;1-2H3;1-2H/i;;;;1T.
What are the key properties of CID 158824842?
CID 158824842 has a molecular weight of 1213.31 g/mol, XLogP of 13.76, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158824842 is sourced from PubChem (CID 158824842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).