CID 165045282

C125H132BCl3F6N15NaO11P — CID 165045282

IUPAC—
SMILESC.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1.CO.CO.O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.O=Cc1c(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=P(Cl)(Cl)Cl.OCc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.[2H]CF.[B].[H-].[Na+]
InChIInChI=1S/C29H26FN3O3.C28H26FN3O2.C22H22FN3O.C21H22FN3O.C21H20FN3O.CH3F.2CH4O.CH4.B.Cl3OP.Na.H/c30-24-8-6-22(7-9-24)28-26(21-10-14-31-15-11-21)25(18-34)27(32-28)23-12-16-33(17-13-23)29(35)36-19-20-4-2-1-3-5-20;29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20;1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;2*22-17-3-1-15(2-4-17)21-19(14-5-9-23-10-6-14)18(13-26)20(25-21)16-7-11-24-12-8-16;3*1-2;;;1-5(2,3)4;;/h1-11,14-15,18,23,32H,12-13,16-17,19H2;1-11,14-15,18,22,31H,12-13,16-17,19H2;2-7,10-11,14,17,25H,8-9,12-13H2,1H3;1-6,9-10,16,24-26H,7-8,11-13H2;1-6,9-10,13,16,24-25H,7-8,11-12H2;1H3;2*2H,1H3;1H4;;;;/q;;;;;;;;;;;+1;-1/i;;;;;1D;;;;;;;
InChIKeyWQMAHTLUTJBWAU-GDXMXPMKSA-N
MW2306.65 g/mol
LogP25.10
Rot. Bonds23

About CID 165045282

CID 165045282 (PubChem CID 165045282) has the molecular formula C125H132BCl3F6N15NaO11P and a molecular weight of 2306.65 g/mol.

Molecular Properties

Compound NameCID 165045282
PubChem CID165045282
Molecular FormulaC125H132BCl3F6N15NaO11P
Molecular Weight2306.65 g/mol
Exact Mass2303.90
IUPAC Name—
SMILESC.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1.CO.CO.O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.O=Cc1c(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=P(Cl)(Cl)Cl.OCc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.[2H]CF.[B].[H-].[Na+]
InChIInChI=1S/C29H26FN3O3.C28H26FN3O2.C22H22FN3O.C21H22FN3O.C21H20FN3O.CH3F.2CH4O.CH4.B.Cl3OP.Na.H/c30-24-8-6-22(7-9-24)28-26(21-10-14-31-15-11-21)25(18-34)27(32-28)23-12-16-33(17-13-23)29(35)36-19-20-4-2-1-3-5-20;29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20;1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;2*22-17-3-1-15(2-4-17)21-19(14-5-9-23-10-6-14)18(13-26)20(25-21)16-7-11-24-12-8-16;3*1-2;;;1-5(2,3)4;;/h1-11,14-15,18,23,32H,12-13,16-17,19H2;1-11,14-15,18,22,31H,12-13,16-17,19H2;2-7,10-11,14,17,25H,8-9,12-13H2,1H3;1-6,9-10,16,24-26H,7-8,11-13H2;1-6,9-10,13,16,24-25H,7-8,11-12H2;1H3;2*2H,1H3;1H4;;;;/q;;;;;;;;;;;+1;-1/i;;;;;1D;;;;;;;
InChIKeyWQMAHTLUTJBWAU-GDXMXPMKSA-N
XLogP25.10
TPSA358.75 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002306.65
LogP ≤ 525.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165045282?
The IUPAC name of CID 165045282 (CID 165045282) is not available.
What is the SMILES notation for CID 165045282?
The canonical SMILES for CID 165045282 is C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C=O)CC1.CO.CO.O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.O=Cc1c(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.O=P(Cl)(Cl)Cl.OCc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.[2H]CF.[B].[H-].[Na+].
What is the InChIKey of CID 165045282?
The InChIKey is WQMAHTLUTJBWAU-GDXMXPMKSA-N. The full InChI is InChI=1S/C29H26FN3O3.C28H26FN3O2.C22H22FN3O.C21H22FN3O.C21H20FN3O.CH3F.2CH4O.CH4.B.Cl3OP.Na.H/c30-24-8-6-22(7-9-24)28-26(21-10-14-31-15-11-21)25(18-34)27(32-28)23-12-16-33(17-13-23)29(35)36-19-20-4-2-1-3-5-20;29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20;1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;2*22-17-3-1-15(2-4-17)21-19(14-5-9-23-10-6-14)18(13-26)20(25-21)16-7-11-24-12-8-16;3*1-2;;;1-5(2,3)4;;/h1-11,14-15,18,23,32H,12-13,16-17,19H2;1-11,14-15,18,22,31H,12-13,16-17,19H2;2-7,10-11,14,17,25H,8-9,12-13H2,1H3;1-6,9-10,16,24-26H,7-8,11-13H2;1-6,9-10,13,16,24-25H,7-8,11-12H2;1H3;2*2H,1H3;1H4;;;;/q;;;;;;;;;;;+1;-1/i;;;;;1D;;;;;;;.
What are the key properties of CID 165045282?
CID 165045282 has a molecular weight of 2306.65 g/mol, XLogP of 25.10, 23 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165045282 is sourced from PubChem (CID 165045282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).