CID 165035247

C186H256B4Br3F3N26O32S+ — CID 165035247

IUPAC—
SMILESBrc1ccc2[nH]ncc2c1.C1CCOC1.CC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ncc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.[CH2+]C(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O4.2C18H25BN2O4.C18H25N3O2.C13H27B2O3.2C13H17N3.C13H15N3.2C12H13BrN2O2.C12H18F3NO5S.C10H17O5.C7H5BrN2.C4H8O/c1-15-8-10-18(25(14-15)20(27)29-22(2,3)4)16-9-11-19-17(12-16)13-24-26(19)21(28)30-23(5,6)7;2*1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-10(2,3)11(4,5)16-14-15-17-12(6,7)13(8,9)18-15;3*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;2*1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-2-4-5-3-1/h9-13,15H,8,14H2,1-7H3;2*8-11H,1-7H3;6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20);1-9H3;2*3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16);2*4-7H,1-3H3;6,8H,5,7H2,1-4H3;1H2,2-6H3;1-4H,(H,9,10);1-4H2/q;;;;;;;;;;;+1;;/t;;;12-,16+;;2*9-,12+;;;;;;;/m...0.00......./s1
InChIKeyARZRPZGTXKWPJD-XKWUSGLPSA-N
MW3740.26 g/mol
LogP42.95
Rot. Bonds13

About CID 165035247

CID 165035247 (PubChem CID 165035247) has the molecular formula C186H256B4Br3F3N26O32S+ and a molecular weight of 3740.26 g/mol.

Molecular Properties

Compound NameCID 165035247
PubChem CID165035247
Molecular FormulaC186H256B4Br3F3N26O32S+
Molecular Weight3740.26 g/mol
Exact Mass3735.68
IUPAC Name—
SMILESBrc1ccc2[nH]ncc2c1.C1CCOC1.CC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ncc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.[CH2+]C(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O4.2C18H25BN2O4.C18H25N3O2.C13H27B2O3.2C13H17N3.C13H15N3.2C12H13BrN2O2.C12H18F3NO5S.C10H17O5.C7H5BrN2.C4H8O/c1-15-8-10-18(25(14-15)20(27)29-22(2,3)4)16-9-11-19-17(12-16)13-24-26(19)21(28)30-23(5,6)7;2*1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-10(2,3)11(4,5)16-14-15-17-12(6,7)13(8,9)18-15;3*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;2*1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-2-4-5-3-1/h9-13,15H,8,14H2,1-7H3;2*8-11H,1-7H3;6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20);1-9H3;2*3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16);2*4-7H,1-3H3;6,8H,5,7H2,1-4H3;1H2,2-6H3;1-4H,(H,9,10);1-4H2/q;;;;;;;;;;;+1;;/t;;;12-,16+;;2*9-,12+;;;;;;;/m...0.00......./s1
InChIKeyARZRPZGTXKWPJD-XKWUSGLPSA-N
XLogP42.95
TPSA668.08 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds13
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003740.26
LogP ≤ 542.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 165035247?
The IUPAC name of CID 165035247 (CID 165035247) is not available.
What is the SMILES notation for CID 165035247?
The canonical SMILES for CID 165035247 is Brc1ccc2[nH]ncc2c1.C1CCOC1.CC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ncc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.C[C@H]1CC[C@H](c2ccc3[nH]ncc3c2)NC1.[CH2+]C(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of CID 165035247?
The InChIKey is ARZRPZGTXKWPJD-XKWUSGLPSA-N. The full InChI is InChI=1S/C23H31N3O4.2C18H25BN2O4.C18H25N3O2.C13H27B2O3.2C13H17N3.C13H15N3.2C12H13BrN2O2.C12H18F3NO5S.C10H17O5.C7H5BrN2.C4H8O/c1-15-8-10-18(25(14-15)20(27)29-22(2,3)4)16-9-11-19-17(12-16)13-24-26(19)21(28)30-23(5,6)7;2*1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-10(2,3)11(4,5)16-14-15-17-12(6,7)13(8,9)18-15;3*1-9-2-4-12(14-7-9)10-3-5-13-11(6-10)8-15-16-13;2*1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-2-4-5-3-1/h9-13,15H,8,14H2,1-7H3;2*8-11H,1-7H3;6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20);1-9H3;2*3,5-6,8-9,12,14H,2,4,7H2,1H3,(H,15,16);3,5-6,8-9H,2,4,7H2,1H3,(H,15,16);2*4-7H,1-3H3;6,8H,5,7H2,1-4H3;1H2,2-6H3;1-4H,(H,9,10);1-4H2/q;;;;;;;;;;;+1;;/t;;;12-,16+;;2*9-,12+;;;;;;;/m...0.00......./s1.
What are the key properties of CID 165035247?
CID 165035247 has a molecular weight of 3740.26 g/mol, XLogP of 42.95, 13 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165035247 is sourced from PubChem (CID 165035247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).