CID 164976365

C117H136BClCs2F15N25NaO16 — CID 164976365

IUPAC—
SMILESCC1CCC2(CC1)OCCO2.CN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CNN2.CN(C)c1cc2nn(C3CCC(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO.Cl.O=CO[O-].[B].[Cs+].[Cs+].[H-].[H-].[Na+]
InChIInChI=1S/C24H26F3N5O3.2C22H24F3N5O2.C22H22F3N5O2.C16H16F3N5O.C9H16O2.CH2O3.CH4O.B.ClH.2Cs.Na.2H/c1-31(2)20-13-18-15(14-32(30-18)16-6-8-23(9-7-16)34-10-11-35-23)12-19(20)29-22(33)17-4-3-5-21(28-17)24(25,26)27;3*1-29(2)19-11-17-13(12-30(28-17)14-6-8-15(31)9-7-14)10-18(19)27-21(32)16-4-3-5-20(26-16)22(23,24)25;1-24(2)13-7-11-9(8-20-23-11)6-12(13)22-15(25)10-4-3-5-14(21-10)16(17,18)19;1-8-2-4-9(5-3-8)10-6-7-11-9;2-1-4-3;1-2;;;;;;;/h3-5,12-14,16H,6-11H2,1-2H3,(H,29,33);2*3-5,10-12,14-15,31H,6-9H2,1-2H3,(H,27,32);3-5,10-12,14H,6-9H2,1-2H3,(H,27,32);3-7,20,23H,8H2,1-2H3,(H,22,25);8H,2-7H2,1H3;1,3H;2H,1H3;;1H;;;;;/q;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyJRROJYCEKQQPRO-UHFFFAOYSA-M
MW2768.57 g/mol
LogP11.68
Rot. Bonds20

About CID 164976365

CID 164976365 (PubChem CID 164976365) has the molecular formula C117H136BClCs2F15N25NaO16 and a molecular weight of 2768.57 g/mol.

Molecular Properties

Compound NameCID 164976365
PubChem CID164976365
Molecular FormulaC117H136BClCs2F15N25NaO16
Molecular Weight2768.57 g/mol
Exact Mass2766.81
IUPAC Name—
SMILESCC1CCC2(CC1)OCCO2.CN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CNN2.CN(C)c1cc2nn(C3CCC(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO.Cl.O=CO[O-].[B].[Cs+].[Cs+].[H-].[H-].[Na+]
InChIInChI=1S/C24H26F3N5O3.2C22H24F3N5O2.C22H22F3N5O2.C16H16F3N5O.C9H16O2.CH2O3.CH4O.B.ClH.2Cs.Na.2H/c1-31(2)20-13-18-15(14-32(30-18)16-6-8-23(9-7-16)34-10-11-35-23)12-19(20)29-22(33)17-4-3-5-21(28-17)24(25,26)27;3*1-29(2)19-11-17-13(12-30(28-17)14-6-8-15(31)9-7-14)10-18(19)27-21(32)16-4-3-5-20(26-16)22(23,24)25;1-24(2)13-7-11-9(8-20-23-11)6-12(13)22-15(25)10-4-3-5-14(21-10)16(17,18)19;1-8-2-4-9(5-3-8)10-6-7-11-9;2-1-4-3;1-2;;;;;;;/h3-5,12-14,16H,6-11H2,1-2H3,(H,29,33);2*3-5,10-12,14-15,31H,6-9H2,1-2H3,(H,27,32);3-5,10-12,14H,6-9H2,1-2H3,(H,27,32);3-7,20,23H,8H2,1-2H3,(H,22,25);8H,2-7H2,1H3;1,3H;2H,1H3;;1H;;;;;/q;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyJRROJYCEKQQPRO-UHFFFAOYSA-M
XLogP11.68
TPSA485.53 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002768.57
LogP ≤ 511.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164976365?
The IUPAC name of CID 164976365 (CID 164976365) is not available.
What is the SMILES notation for CID 164976365?
The canonical SMILES for CID 164976365 is CC1CCC2(CC1)OCCO2.CN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CNN2.CN(C)c1cc2nn(C3CCC(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CN(C)c1cc2nn(C3CCC4(CC3)OCCO4)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.CO.Cl.O=CO[O-].[B].[Cs+].[Cs+].[H-].[H-].[Na+].
What is the InChIKey of CID 164976365?
The InChIKey is JRROJYCEKQQPRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26F3N5O3.2C22H24F3N5O2.C22H22F3N5O2.C16H16F3N5O.C9H16O2.CH2O3.CH4O.B.ClH.2Cs.Na.2H/c1-31(2)20-13-18-15(14-32(30-18)16-6-8-23(9-7-16)34-10-11-35-23)12-19(20)29-22(33)17-4-3-5-21(28-17)24(25,26)27;3*1-29(2)19-11-17-13(12-30(28-17)14-6-8-15(31)9-7-14)10-18(19)27-21(32)16-4-3-5-20(26-16)22(23,24)25;1-24(2)13-7-11-9(8-20-23-11)6-12(13)22-15(25)10-4-3-5-14(21-10)16(17,18)19;1-8-2-4-9(5-3-8)10-6-7-11-9;2-1-4-3;1-2;;;;;;;/h3-5,12-14,16H,6-11H2,1-2H3,(H,29,33);2*3-5,10-12,14-15,31H,6-9H2,1-2H3,(H,27,32);3-5,10-12,14H,6-9H2,1-2H3,(H,27,32);3-7,20,23H,8H2,1-2H3,(H,22,25);8H,2-7H2,1H3;1,3H;2H,1H3;;1H;;;;;/q;;;;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 164976365?
CID 164976365 has a molecular weight of 2768.57 g/mol, XLogP of 11.68, 20 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164976365 is sourced from PubChem (CID 164976365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).