CID 167531928

C105H226BClF6N27O10- — CID 167531928

IUPAC—
SMILESC.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCN(C(=O)OC(C)(C)C)C3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.Cc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1B1OC(C)(C)C(C)(C)O1.O=CC(F)(F)F.[2H-].[2H]CC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C33H44FN9O3.C28H36FN9O.C22H38BN3O4.C17H18ClFN6O.C2HF3O.C2H6.CH4.39H2.H/c1-20-19-45-14-13-41(20)28-16-26(37-31(38-28)43-27-11-10-24(34)15-25(27)36-30(43)35-7)29-21(2)39-42(22(29)3)18-23-9-8-12-40(17-23)32(44)46-33(4,5)6;1-17-16-39-11-10-36(17)25-13-23(26-18(2)35-37(19(26)3)15-20-6-5-9-31-14-20)33-28(34-25)38-24-8-7-21(29)12-22(24)32-27(38)30-4;1-15-18(23-29-21(6,7)22(8,9)30-23)16(2)26(24-15)14-17-11-10-12-25(13-17)19(27)28-20(3,4)5;1-10-9-26-6-5-24(10)15-8-14(18)22-17(23-15)25-13-4-3-11(19)7-12(13)21-16(25)20-2;3-2(4,5)1-6;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-11,15-16,20,23H,8-9,12-14,17-19H2,1-7H3,(H,35,36);7-8,12-13,17,20,31H,5-6,9-11,14-16H2,1-4H3,(H,30,32);17H,10-14H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21);1H;1-2H3;1H4;39*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t20-,23?;17-,20?;;10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.1.........................................../s1/i;;;;;1D;;38*1+1D;2*1+1
InChIKeyABWTVCRAPULEID-DAZKFQPISA-N
MW2266.88 g/mol
LogP27.49
Rot. Bonds18

About CID 167531928

CID 167531928 (PubChem CID 167531928) has the molecular formula C105H226BClF6N27O10- and a molecular weight of 2266.88 g/mol.

Molecular Properties

Compound NameCID 167531928
PubChem CID167531928
Molecular FormulaC105H226BClF6N27O10-
Molecular Weight2266.88 g/mol
Exact Mass2265.27
IUPAC Name—
SMILESC.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCN(C(=O)OC(C)(C)C)C3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.Cc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1B1OC(C)(C)C(C)(C)O1.O=CC(F)(F)F.[2H-].[2H]CC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C33H44FN9O3.C28H36FN9O.C22H38BN3O4.C17H18ClFN6O.C2HF3O.C2H6.CH4.39H2.H/c1-20-19-45-14-13-41(20)28-16-26(37-31(38-28)43-27-11-10-24(34)15-25(27)36-30(43)35-7)29-21(2)39-42(22(29)3)18-23-9-8-12-40(17-23)32(44)46-33(4,5)6;1-17-16-39-11-10-36(17)25-13-23(26-18(2)35-37(19(26)3)15-20-6-5-9-31-14-20)33-28(34-25)38-24-8-7-21(29)12-22(24)32-27(38)30-4;1-15-18(23-29-21(6,7)22(8,9)30-23)16(2)26(24-15)14-17-11-10-12-25(13-17)19(27)28-20(3,4)5;1-10-9-26-6-5-24(10)15-8-14(18)22-17(23-15)25-13-4-3-11(19)7-12(13)21-16(25)20-2;3-2(4,5)1-6;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-11,15-16,20,23H,8-9,12-14,17-19H2,1-7H3,(H,35,36);7-8,12-13,17,20,31H,5-6,9-11,14-16H2,1-4H3,(H,30,32);17H,10-14H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21);1H;1-2H3;1H4;39*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t20-,23?;17-,20?;;10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.1.........................................../s1/i;;;;;1D;;38*1+1D;2*1+1
InChIKeyABWTVCRAPULEID-DAZKFQPISA-N
XLogP27.49
TPSA364.40 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002266.88
LogP ≤ 527.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 167531928?
The IUPAC name of CID 167531928 (CID 167531928) is not available.
What is the SMILES notation for CID 167531928?
The canonical SMILES for CID 167531928 is C.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCN(C(=O)OC(C)(C)C)C3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.Cc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1B1OC(C)(C)C(C)(C)O1.O=CC(F)(F)F.[2H-].[2H]CC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 167531928?
The InChIKey is ABWTVCRAPULEID-DAZKFQPISA-N. The full InChI is InChI=1S/C33H44FN9O3.C28H36FN9O.C22H38BN3O4.C17H18ClFN6O.C2HF3O.C2H6.CH4.39H2.H/c1-20-19-45-14-13-41(20)28-16-26(37-31(38-28)43-27-11-10-24(34)15-25(27)36-30(43)35-7)29-21(2)39-42(22(29)3)18-23-9-8-12-40(17-23)32(44)46-33(4,5)6;1-17-16-39-11-10-36(17)25-13-23(26-18(2)35-37(19(26)3)15-20-6-5-9-31-14-20)33-28(34-25)38-24-8-7-21(29)12-22(24)32-27(38)30-4;1-15-18(23-29-21(6,7)22(8,9)30-23)16(2)26(24-15)14-17-11-10-12-25(13-17)19(27)28-20(3,4)5;1-10-9-26-6-5-24(10)15-8-14(18)22-17(23-15)25-13-4-3-11(19)7-12(13)21-16(25)20-2;3-2(4,5)1-6;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-11,15-16,20,23H,8-9,12-14,17-19H2,1-7H3,(H,35,36);7-8,12-13,17,20,31H,5-6,9-11,14-16H2,1-4H3,(H,30,32);17H,10-14H2,1-9H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,20,21);1H;1-2H3;1H4;39*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/t20-,23?;17-,20?;;10-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11.1.........................................../s1/i;;;;;1D;;38*1+1D;2*1+1.
What are the key properties of CID 167531928?
CID 167531928 has a molecular weight of 2266.88 g/mol, XLogP of 27.49, 18 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167531928 is sourced from PubChem (CID 167531928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).