CID 159341181

C107H162AlB6F13LiN20O13 — CID 159341181

IUPAC—
SMILESC.C.C.C.CB(O)NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C(O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C=O)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(CO)cn1.CC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CCOC(=O)c1ccc(N2C3CCC2CC(NB(C)O)C3)nc1.F.NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.[AlH3].[B].[H-].[H][2H].[Li+]
InChIInChI=1S/C16H24BN3O3.C15H21BF3N3O2.C15H19BF3N3O2.C15H17F3N2O.C14H22BN3O2.C14H20BN3O2.C14H16F3N3O.4CH4.Al.B.FH.Li.H2.4H/c1-3-23-16(21)11-4-7-15(18-10-11)20-13-5-6-14(20)9-12(8-13)19-17(2)22;2*1-16(24)21-10-6-11-3-4-12(7-10)22(11)13-5-2-9(8-20-13)14(23)15(17,18)19;1-9-6-11-3-4-12(7-9)20(11)13-5-2-10(8-19-13)14(21)15(16,17)18;2*1-15(20)17-11-6-12-3-4-13(7-11)18(12)14-5-2-10(9-19)8-16-14;15-14(16,17)13(21)8-1-4-12(19-7-8)20-10-2-3-11(20)6-9(18)5-10;;;;;;;;;;;;;/h4,7,10,12-14,19,22H,3,5-6,8-9H2,1-2H3;2,5,8,10-12,14,21,23-24H,3-4,6-7H2,1H3;2,5,8,10-12,21,24H,3-4,6-7H2,1H3;2,5,8-9,11-12H,3-4,6-7H2,1H3;2,5,8,11-13,17,19-20H,3-4,6-7,9H2,1H3;2,5,8-9,11-13,17,20H,3-4,6-7H2,1H3;1,4,7,9-11H,2-3,5-6,18H2;4*1H4;;;1H;;1H;;;;/q;;;;;;;;;;;;;;+1;;;;;-1/i;;;;;;;;;;;;;;;1+1;;;;
InChIKeyNXQVDMUHHVMIHU-XUZCHJHQSA-N
MW2283.38 g/mol
LogP11.60
Rot. Bonds25

About CID 159341181

CID 159341181 (PubChem CID 159341181) has the molecular formula C107H162AlB6F13LiN20O13 and a molecular weight of 2283.38 g/mol.

Molecular Properties

Compound NameCID 159341181
PubChem CID159341181
Molecular FormulaC107H162AlB6F13LiN20O13
Molecular Weight2283.38 g/mol
Exact Mass2283.30
IUPAC Name—
SMILESC.C.C.C.CB(O)NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C(O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C=O)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(CO)cn1.CC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CCOC(=O)c1ccc(N2C3CCC2CC(NB(C)O)C3)nc1.F.NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.[AlH3].[B].[H-].[H][2H].[Li+]
InChIInChI=1S/C16H24BN3O3.C15H21BF3N3O2.C15H19BF3N3O2.C15H17F3N2O.C14H22BN3O2.C14H20BN3O2.C14H16F3N3O.4CH4.Al.B.FH.Li.H2.4H/c1-3-23-16(21)11-4-7-15(18-10-11)20-13-5-6-14(20)9-12(8-13)19-17(2)22;2*1-16(24)21-10-6-11-3-4-12(7-10)22(11)13-5-2-9(8-20-13)14(23)15(17,18)19;1-9-6-11-3-4-12(7-9)20(11)13-5-2-10(8-19-13)14(21)15(16,17)18;2*1-15(20)17-11-6-12-3-4-13(7-11)18(12)14-5-2-10(9-19)8-16-14;15-14(16,17)13(21)8-1-4-12(19-7-8)20-10-2-3-11(20)6-9(18)5-10;;;;;;;;;;;;;/h4,7,10,12-14,19,22H,3,5-6,8-9H2,1-2H3;2,5,8,10-12,14,21,23-24H,3-4,6-7H2,1H3;2,5,8,10-12,21,24H,3-4,6-7H2,1H3;2,5,8-9,11-12H,3-4,6-7H2,1H3;2,5,8,11-13,17,19-20H,3-4,6-7,9H2,1H3;2,5,8-9,11-13,17,20H,3-4,6-7H2,1H3;1,4,7,9-11H,2-3,5-6,18H2;4*1H4;;;1H;;1H;;;;/q;;;;;;;;;;;;;;+1;;;;;-1/i;;;;;;;;;;;;;;;1+1;;;;
InChIKeyNXQVDMUHHVMIHU-XUZCHJHQSA-N
XLogP11.60
TPSA435.27 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002283.38
LogP ≤ 511.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159341181?
The IUPAC name of CID 159341181 (CID 159341181) is not available.
What is the SMILES notation for CID 159341181?
The canonical SMILES for CID 159341181 is C.C.C.C.CB(O)NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C(O)C(F)(F)F)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(C=O)cn1.CB(O)NC1CC2CCC(C1)N2c1ccc(CO)cn1.CC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.CCOC(=O)c1ccc(N2C3CCC2CC(NB(C)O)C3)nc1.F.NC1CC2CCC(C1)N2c1ccc(C(=O)C(F)(F)F)cn1.[AlH3].[B].[H-].[H][2H].[Li+].
What is the InChIKey of CID 159341181?
The InChIKey is NXQVDMUHHVMIHU-XUZCHJHQSA-N. The full InChI is InChI=1S/C16H24BN3O3.C15H21BF3N3O2.C15H19BF3N3O2.C15H17F3N2O.C14H22BN3O2.C14H20BN3O2.C14H16F3N3O.4CH4.Al.B.FH.Li.H2.4H/c1-3-23-16(21)11-4-7-15(18-10-11)20-13-5-6-14(20)9-12(8-13)19-17(2)22;2*1-16(24)21-10-6-11-3-4-12(7-10)22(11)13-5-2-9(8-20-13)14(23)15(17,18)19;1-9-6-11-3-4-12(7-9)20(11)13-5-2-10(8-19-13)14(21)15(16,17)18;2*1-15(20)17-11-6-12-3-4-13(7-11)18(12)14-5-2-10(9-19)8-16-14;15-14(16,17)13(21)8-1-4-12(19-7-8)20-10-2-3-11(20)6-9(18)5-10;;;;;;;;;;;;;/h4,7,10,12-14,19,22H,3,5-6,8-9H2,1-2H3;2,5,8,10-12,14,21,23-24H,3-4,6-7H2,1H3;2,5,8,10-12,21,24H,3-4,6-7H2,1H3;2,5,8-9,11-12H,3-4,6-7H2,1H3;2,5,8,11-13,17,19-20H,3-4,6-7,9H2,1H3;2,5,8-9,11-13,17,20H,3-4,6-7H2,1H3;1,4,7,9-11H,2-3,5-6,18H2;4*1H4;;;1H;;1H;;;;/q;;;;;;;;;;;;;;+1;;;;;-1/i;;;;;;;;;;;;;;;1+1;;;;.
What are the key properties of CID 159341181?
CID 159341181 has a molecular weight of 2283.38 g/mol, XLogP of 11.60, 25 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159341181 is sourced from PubChem (CID 159341181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).