CID 159090830

C44H66B9N14O5 — CID 159090830

IUPAC—
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCN.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CCC(=O)OC(C)(C)C.[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C26H39N7O4.C18H27N7O.B5.B4/c1-5-12-29-23-20(18-32-25(33-23)31-17-11-19-9-15-27-16-10-19)24(36)30-14-6-13-28-21(34)7-8-22(35)37-26(2,3)4;1-2-8-21-16-15(17(26)22-9-3-7-19)13-24-18(25-16)23-12-6-14-4-10-20-11-5-14;1-4-5(2)3;1-4(2)3/h9-10,15-16,18H,5-8,11-14,17H2,1-4H3,(H,28,34)(H,30,36)(H2,29,31,32,33);4-5,10-11,13H,2-3,6-9,12,19H2,1H3,(H,22,26)(H2,21,23,24,25);;
InChIKeyDMGBDJPMBKVKQC-UHFFFAOYSA-N
MW968.41 g/mol
LogP0.71
Rot. Bonds27

About CID 159090830

CID 159090830 (PubChem CID 159090830) has the molecular formula C44H66B9N14O5 and a molecular weight of 968.41 g/mol.

Molecular Properties

Compound NameCID 159090830
PubChem CID159090830
Molecular FormulaC44H66B9N14O5
Molecular Weight968.41 g/mol
Exact Mass969.62
IUPAC Name—
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCN.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CCC(=O)OC(C)(C)C.[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C26H39N7O4.C18H27N7O.B5.B4/c1-5-12-29-23-20(18-32-25(33-23)31-17-11-19-9-15-27-16-10-19)24(36)30-14-6-13-28-21(34)7-8-22(35)37-26(2,3)4;1-2-8-21-16-15(17(26)22-9-3-7-19)13-24-18(25-16)23-12-6-14-4-10-20-11-5-14;1-4-5(2)3;1-4(2)3/h9-10,15-16,18H,5-8,11-14,17H2,1-4H3,(H,28,34)(H,30,36)(H2,29,31,32,33);4-5,10-11,13H,2-3,6-9,12,19H2,1H3,(H,22,26)(H2,21,23,24,25);;
InChIKeyDMGBDJPMBKVKQC-UHFFFAOYSA-N
XLogP0.71
TPSA265.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.41
LogP ≤ 50.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159090830?
The IUPAC name of CID 159090830 (CID 159090830) is not available.
What is the SMILES notation for CID 159090830?
The canonical SMILES for CID 159090830 is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCN.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CCC(=O)OC(C)(C)C.[B]B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 159090830?
The InChIKey is DMGBDJPMBKVKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O4.C18H27N7O.B5.B4/c1-5-12-29-23-20(18-32-25(33-23)31-17-11-19-9-15-27-16-10-19)24(36)30-14-6-13-28-21(34)7-8-22(35)37-26(2,3)4;1-2-8-21-16-15(17(26)22-9-3-7-19)13-24-18(25-16)23-12-6-14-4-10-20-11-5-14;1-4-5(2)3;1-4(2)3/h9-10,15-16,18H,5-8,11-14,17H2,1-4H3,(H,28,34)(H,30,36)(H2,29,31,32,33);4-5,10-11,13H,2-3,6-9,12,19H2,1H3,(H,22,26)(H2,21,23,24,25);;.
What are the key properties of CID 159090830?
CID 159090830 has a molecular weight of 968.41 g/mol, XLogP of 0.71, 27 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159090830 is sourced from PubChem (CID 159090830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).