CID 159492819

C113H160B2BrF3N16NaO19STi — CID 159492819

IUPAC—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C25H32N4O2.C25H30N4O2.C19H19N3O3.C14H14BrNO3.C11H17BN2O2.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-16(2)31-25(30)21-14-22-20(19-8-9-23(26)27-15-19)10-13-29(22)24(17(21)3)18(4)28-11-6-5-7-12-28;1-4-25-19(24)15-9-16-14(13-5-6-17(20)21-10-13)7-8-22(16)18(11(15)2)12(3)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8-10,13-16,18H,5-7,11-12H2,1-4H3,(H2,26,27);8-10,13-16H,4-7,11-12H2,1-3H3,(H2,26,27);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;5-7H,1-4H3,(H2,13,14);5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyYSLBBESBSMBAGW-UHFFFAOYSA-N
MW2308.06 g/mol
LogP15.87
Rot. Bonds20

About CID 159492819

CID 159492819 (PubChem CID 159492819) has the molecular formula C113H160B2BrF3N16NaO19STi and a molecular weight of 2308.06 g/mol.

Molecular Properties

Compound NameCID 159492819
PubChem CID159492819
Molecular FormulaC113H160B2BrF3N16NaO19STi
Molecular Weight2308.06 g/mol
Exact Mass2306.05
IUPAC Name—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C25H32N4O2.C25H30N4O2.C19H19N3O3.C14H14BrNO3.C11H17BN2O2.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-16(2)31-25(30)21-14-22-20(19-8-9-23(26)27-15-19)10-13-29(22)24(17(21)3)18(4)28-11-6-5-7-12-28;1-4-25-19(24)15-9-16-14(13-5-6-17(20)21-10-13)7-8-22(16)18(11(15)2)12(3)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8-10,13-16,18H,5-7,11-12H2,1-4H3,(H2,26,27);8-10,13-16H,4-7,11-12H2,1-3H3,(H2,26,27);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;5-7H,1-4H3,(H2,13,14);5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyYSLBBESBSMBAGW-UHFFFAOYSA-N
XLogP15.87
TPSA485.91 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002308.06
LogP ≤ 515.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159492819?
The IUPAC name of CID 159492819 (CID 159492819) is not available.
What is the SMILES notation for CID 159492819?
The canonical SMILES for CID 159492819 is C1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCOC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3ccc(N)nc3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti].
What is the InChIKey of CID 159492819?
The InChIKey is YSLBBESBSMBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.C25H30N4O2.C19H19N3O3.C14H14BrNO3.C11H17BN2O2.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-16(2)31-25(30)21-14-22-20(19-8-9-23(26)27-15-19)10-13-29(22)24(17(21)3)18(4)28-11-6-5-7-12-28;1-4-25-19(24)15-9-16-14(13-5-6-17(20)21-10-13)7-8-22(16)18(11(15)2)12(3)23;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8-10,13-16,18H,5-7,11-12H2,1-4H3,(H2,26,27);8-10,13-16H,4-7,11-12H2,1-3H3,(H2,26,27);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;5-7H,1-4H3,(H2,13,14);5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 159492819?
CID 159492819 has a molecular weight of 2308.06 g/mol, XLogP of 15.87, 20 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159492819 is sourced from PubChem (CID 159492819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).