CID 158209058

C66H75BCl2N16O15U — CID 158209058

IUPAC—
SMILESC.C=CC(=O)Cc1ccccc1[N+](=O)[O-].Cl.Cl.NCCc1nc(C(=O)NCc2ccccn2)no1.O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].[2H][B].[U]
InChIInChI=1S/2C22H23N5O5.C11H13N5O2.C10H9NO3.CH4.BH.2ClH.U/c2*28-18(14-16-8-4-5-11-19(16)27(30)31)10-2-1-3-12-20-25-21(26-32-20)22(29)24-15-17-9-6-7-13-23-17;12-5-4-9-15-10(16-18-9)11(17)14-7-8-3-1-2-6-13-8;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;;;;;/h2*4-9,11,13H,1-3,10,12,14-15H2,(H,24,29);1-3,6H,4-5,7,12H2,(H,14,17);2-6H,1,7H2;1H4;3*1H;/i;;;;;1D;;;
InChIKeyCDBNGRDBWSPIJH-MQTHTPQTSA-N
MW1653.18 g/mol
LogP9.05
Rot. Bonds33

About CID 158209058

CID 158209058 (PubChem CID 158209058) has the molecular formula C66H75BCl2N16O15U and a molecular weight of 1653.18 g/mol.

Molecular Properties

Compound NameCID 158209058
PubChem CID158209058
Molecular FormulaC66H75BCl2N16O15U
Molecular Weight1653.18 g/mol
Exact Mass1651.56
IUPAC Name—
SMILESC.C=CC(=O)Cc1ccccc1[N+](=O)[O-].Cl.Cl.NCCc1nc(C(=O)NCc2ccccn2)no1.O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].[2H][B].[U]
InChIInChI=1S/2C22H23N5O5.C11H13N5O2.C10H9NO3.CH4.BH.2ClH.U/c2*28-18(14-16-8-4-5-11-19(16)27(30)31)10-2-1-3-12-20-25-21(26-32-20)22(29)24-15-17-9-6-7-13-23-17;12-5-4-9-15-10(16-18-9)11(17)14-7-8-3-1-2-6-13-8;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;;;;;/h2*4-9,11,13H,1-3,10,12,14-15H2,(H,24,29);1-3,6H,4-5,7,12H2,(H,14,17);2-6H,1,7H2;1H4;3*1H;/i;;;;;1D;;;
InChIKeyCDBNGRDBWSPIJH-MQTHTPQTSA-N
XLogP9.05
TPSA449.38 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.18
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158209058?
The IUPAC name of CID 158209058 (CID 158209058) is not available.
What is the SMILES notation for CID 158209058?
The canonical SMILES for CID 158209058 is C.C=CC(=O)Cc1ccccc1[N+](=O)[O-].Cl.Cl.NCCc1nc(C(=O)NCc2ccccn2)no1.O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].O=C(CCCCCc1nc(C(=O)NCc2ccccn2)no1)Cc1ccccc1[N+](=O)[O-].[2H][B].[U].
What is the InChIKey of CID 158209058?
The InChIKey is CDBNGRDBWSPIJH-MQTHTPQTSA-N. The full InChI is InChI=1S/2C22H23N5O5.C11H13N5O2.C10H9NO3.CH4.BH.2ClH.U/c2*28-18(14-16-8-4-5-11-19(16)27(30)31)10-2-1-3-12-20-25-21(26-32-20)22(29)24-15-17-9-6-7-13-23-17;12-5-4-9-15-10(16-18-9)11(17)14-7-8-3-1-2-6-13-8;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;;;;;/h2*4-9,11,13H,1-3,10,12,14-15H2,(H,24,29);1-3,6H,4-5,7,12H2,(H,14,17);2-6H,1,7H2;1H4;3*1H;/i;;;;;1D;;;.
What are the key properties of CID 158209058?
CID 158209058 has a molecular weight of 1653.18 g/mol, XLogP of 9.05, 33 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158209058 is sourced from PubChem (CID 158209058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).