CID 158247147

C76H73BN15O13 — CID 158247147

IUPAC—
SMILESC.C1CCNC1.N#Cc1c2c3c(c4ccccc4n3CC(CN3CCCC3)O2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2c(c3ccccc3n2CC(O)CN2CCCC2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.OCC1CO1.[B]
InChIInChI=1S/C25H21N5O4.C25H23N5O4.C18H10N4O3.C4H9N.C3H6O2.CH4.B/c26-13-20-24-23-22(29(25(20)31)16-7-9-17(10-8-16)30(32)33)19-5-1-2-6-21(19)28(23)15-18(34-24)14-27-11-3-4-12-27;26-14-17-13-23-24(29(25(17)32)18-7-9-19(10-8-18)30(33)34)21-5-1-2-6-22(21)28(23)16-20(31)15-27-11-3-4-12-27;19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2-4-5-3-1;4-1-3-2-5-3;;/h1-2,5-10,18H,3-4,11-12,14-15H2;1-2,5-10,13,20,31H,3-4,11-12,15-16H2;1-9,20H;5H,1-4H2;3-4H,1-2H2;1H4;
InChIKeyZZXVEXJNLHDWDX-UHFFFAOYSA-N
MW1415.32 g/mol
LogP10.02
Rot. Bonds13

About CID 158247147

CID 158247147 (PubChem CID 158247147) has the molecular formula C76H73BN15O13 and a molecular weight of 1415.32 g/mol.

Molecular Properties

Compound NameCID 158247147
PubChem CID158247147
Molecular FormulaC76H73BN15O13
Molecular Weight1415.32 g/mol
Exact Mass1414.56
IUPAC Name—
SMILESC.C1CCNC1.N#Cc1c2c3c(c4ccccc4n3CC(CN3CCCC3)O2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2c(c3ccccc3n2CC(O)CN2CCCC2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.OCC1CO1.[B]
InChIInChI=1S/C25H21N5O4.C25H23N5O4.C18H10N4O3.C4H9N.C3H6O2.CH4.B/c26-13-20-24-23-22(29(25(20)31)16-7-9-17(10-8-16)30(32)33)19-5-1-2-6-21(19)28(23)15-18(34-24)14-27-11-3-4-12-27;26-14-17-13-23-24(29(25(17)32)18-7-9-19(10-8-18)30(33)34)21-5-1-2-6-22(21)28(23)16-20(31)15-27-11-3-4-12-27;19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2-4-5-3-1;4-1-3-2-5-3;;/h1-2,5-10,18H,3-4,11-12,14-15H2;1-2,5-10,13,20,31H,3-4,11-12,15-16H2;1-9,20H;5H,1-4H2;3-4H,1-2H2;1H4;
InChIKeyZZXVEXJNLHDWDX-UHFFFAOYSA-N
XLogP10.02
TPSA373.17 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.32
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158247147?
The IUPAC name of CID 158247147 (CID 158247147) is not available.
What is the SMILES notation for CID 158247147?
The canonical SMILES for CID 158247147 is C.C1CCNC1.N#Cc1c2c3c(c4ccccc4n3CC(CN3CCCC3)O2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2[nH]c3ccccc3c2n(-c2ccc([N+](=O)[O-])cc2)c1=O.N#Cc1cc2c(c3ccccc3n2CC(O)CN2CCCC2)n(-c2ccc([N+](=O)[O-])cc2)c1=O.OCC1CO1.[B].
What is the InChIKey of CID 158247147?
The InChIKey is ZZXVEXJNLHDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4.C25H23N5O4.C18H10N4O3.C4H9N.C3H6O2.CH4.B/c26-13-20-24-23-22(29(25(20)31)16-7-9-17(10-8-16)30(32)33)19-5-1-2-6-21(19)28(23)15-18(34-24)14-27-11-3-4-12-27;26-14-17-13-23-24(29(25(17)32)18-7-9-19(10-8-18)30(33)34)21-5-1-2-6-22(21)28(23)16-20(31)15-27-11-3-4-12-27;19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25;1-2-4-5-3-1;4-1-3-2-5-3;;/h1-2,5-10,18H,3-4,11-12,14-15H2;1-2,5-10,13,20,31H,3-4,11-12,15-16H2;1-9,20H;5H,1-4H2;3-4H,1-2H2;1H4;.
What are the key properties of CID 158247147?
CID 158247147 has a molecular weight of 1415.32 g/mol, XLogP of 10.02, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158247147 is sourced from PubChem (CID 158247147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).