CID 165036355

C102H108BN33NaO14S7 — CID 165036355

IUPAC—
SMILESC.[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CN(C)C)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C=O)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[H-].[Na+]
InChIInChI=1S/C27H26N8O5S2.C26H26N8O4S2.C26H24N8O4S2.C22H27N9OS.CH4.B.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-27-21-12-28-24-20(8-9-34(24)40(37,38)19-6-4-3-5-7-19)23(21)32(2)18-10-16-13-33(14-17(16)11-18)26(36)30-25-29-22(15-35)31-39-25;1-23-17-9-25-20-16(5-6-24-20)19(17)30(4)15-7-13-10-31(11-14(13)8-15)22(32)27-21-26-18(28-33-21)12-29(2)3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-9,12,16-18,35H,10-11,13-15H2,2H3,(H,29,30,31,36);3-9,12,15-18H,10-11,13-14H2,2H3,(H,29,30,31,36);5-6,9,13-15H,7-8,10-12H2,2-4H3,(H,24,25)(H,26,27,28,32);1H4;;;/q;;;;;;+1;-1/t3*16-,17+,18?;13-,14+,15?;;;;
InChIKeyICYFOWVHPAPHJH-JLTXDODWSA-N
MW2278.47 g/mol
LogP12.03
Rot. Bonds23

About CID 165036355

CID 165036355 (PubChem CID 165036355) has the molecular formula C102H108BN33NaO14S7 and a molecular weight of 2278.47 g/mol.

Molecular Properties

Compound NameCID 165036355
PubChem CID165036355
Molecular FormulaC102H108BN33NaO14S7
Molecular Weight2278.47 g/mol
Exact Mass2276.68
IUPAC Name—
SMILESC.[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CN(C)C)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C=O)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[H-].[Na+]
InChIInChI=1S/C27H26N8O5S2.C26H26N8O4S2.C26H24N8O4S2.C22H27N9OS.CH4.B.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-27-21-12-28-24-20(8-9-34(24)40(37,38)19-6-4-3-5-7-19)23(21)32(2)18-10-16-13-33(14-17(16)11-18)26(36)30-25-29-22(15-35)31-39-25;1-23-17-9-25-20-16(5-6-24-20)19(17)30(4)15-7-13-10-31(11-14(13)8-15)22(32)27-21-26-18(28-33-21)12-29(2)3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-9,12,16-18,35H,10-11,13-15H2,2H3,(H,29,30,31,36);3-9,12,15-18H,10-11,13-14H2,2H3,(H,29,30,31,36);5-6,9,13-15H,7-8,10-12H2,2-4H3,(H,24,25)(H,26,27,28,32);1H4;;;/q;;;;;;+1;-1/t3*16-,17+,18?;13-,14+,15?;;;;
InChIKeyICYFOWVHPAPHJH-JLTXDODWSA-N
XLogP12.03
TPSA514.28 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds23
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002278.47
LogP ≤ 512.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165036355?
The IUPAC name of CID 165036355 (CID 165036355) is not available.
What is the SMILES notation for CID 165036355?
The canonical SMILES for CID 165036355 is C.[B].[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CN(C)C)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C(=O)OC)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(C=O)ns3)C[C@@H]2C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.[H-].[Na+].
What is the InChIKey of CID 165036355?
The InChIKey is ICYFOWVHPAPHJH-JLTXDODWSA-N. The full InChI is InChI=1S/C27H26N8O5S2.C26H26N8O4S2.C26H24N8O4S2.C22H27N9OS.CH4.B.Na.H/c1-28-21-13-29-24-20(9-10-35(24)42(38,39)19-7-5-4-6-8-19)22(21)33(2)18-11-16-14-34(15-17(16)12-18)27(37)31-26-30-23(32-41-26)25(36)40-3;2*1-27-21-12-28-24-20(8-9-34(24)40(37,38)19-6-4-3-5-7-19)23(21)32(2)18-10-16-13-33(14-17(16)11-18)26(36)30-25-29-22(15-35)31-39-25;1-23-17-9-25-20-16(5-6-24-20)19(17)30(4)15-7-13-10-31(11-14(13)8-15)22(32)27-21-26-18(28-33-21)12-29(2)3;;;;/h4-10,13,16-18H,11-12,14-15H2,2-3H3,(H,30,31,32,37);3-9,12,16-18,35H,10-11,13-15H2,2H3,(H,29,30,31,36);3-9,12,15-18H,10-11,13-14H2,2H3,(H,29,30,31,36);5-6,9,13-15H,7-8,10-12H2,2-4H3,(H,24,25)(H,26,27,28,32);1H4;;;/q;;;;;;+1;-1/t3*16-,17+,18?;13-,14+,15?;;;;.
What are the key properties of CID 165036355?
CID 165036355 has a molecular weight of 2278.47 g/mol, XLogP of 12.03, 23 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165036355 is sourced from PubChem (CID 165036355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).