CID 159187663

C65H71BCl2N16O15U — CID 159187663

IUPAC—
SMILESC=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.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;3*1H;/i;;;;1D;;;
InChIKeyWZGIKATUZWAUBN-TTZHHZLVSA-N
MW1637.13 g/mol
LogP8.42
Rot. Bonds33

About CID 159187663

CID 159187663 (PubChem CID 159187663) has the molecular formula C65H71BCl2N16O15U and a molecular weight of 1637.13 g/mol.

Molecular Properties

Compound NameCID 159187663
PubChem CID159187663
Molecular FormulaC65H71BCl2N16O15U
Molecular Weight1637.13 g/mol
Exact Mass1635.53
IUPAC Name—
SMILESC=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.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;3*1H;/i;;;;1D;;;
InChIKeyWZGIKATUZWAUBN-TTZHHZLVSA-N
XLogP8.42
TPSA449.38 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.13
LogP ≤ 58.42
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 159187663?
The IUPAC name of CID 159187663 (CID 159187663) is not available.
What is the SMILES notation for CID 159187663?
The canonical SMILES for CID 159187663 is 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 159187663?
The InChIKey is WZGIKATUZWAUBN-TTZHHZLVSA-N. The full InChI is InChI=1S/2C22H23N5O5.C11H13N5O2.C10H9NO3.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;3*1H;/i;;;;1D;;;.
What are the key properties of CID 159187663?
CID 159187663 has a molecular weight of 1637.13 g/mol, XLogP of 8.42, 33 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159187663 is sourced from PubChem (CID 159187663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).