CID 158978621

C202H218B6Br2F22I174N32O28-4 — CID 158978621

IUPAC—
SMILESC.C.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COc1cc(Br)ccc1[N+](=O)[O-].COc1cc(C2=CCN([B]C=O)CC2)ccc1[N+](=O)[O-].COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1Cc1ncc(C(F)(F)F)c(C(F)(F)F)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1N.COc1cc(C2CCN([B]C=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C29H31BF3N4O4.C29H27BF3N4O4.C28H30BF3N5O3.C28H32F3N5O2.C27H30F3N5O2.C20H19BF6N3O2.C13H14BN2O4.C13H18BN2O2.C7H6BrNO3.C6H3BrFNO2.2CH4.I28.I27.I26.I25.I24.I23.I21/c2*1-40-26-15-22(20-11-13-37(14-12-20)30-18-38)8-10-25(26)36-28-34-17-23(29(31,32)33)24(35-28)9-7-19-5-3-4-6-21(19)16-27(39)41-2;1-40-25-14-21(19-10-12-37(13-11-19)29-17-38)7-9-24(25)36-27-34-16-22(28(30,31)32)23(35-27)8-6-18-4-2-3-5-20(18)15-26(33)39;1-36-13-11-19(12-14-36)21-8-10-24(25(15-21)38-2)35-27-33-17-22(28(29,30)31)23(34-27)9-7-18-5-3-4-6-20(18)16-26(32)37;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36;1-32-16-8-13(12-4-6-30(7-5-12)21-11-31)2-3-14(16)9-17-28-10-15(19(22,23)24)18(29-17)20(25,26)27;1-20-13-8-11(2-3-12(13)16(18)19)10-4-6-15(7-5-10)14-9-17;1-18-13-8-11(2-3-12(13)15)10-4-6-16(7-5-10)14-9-17;1-12-7-4-5(8)2-3-6(7)9(10)11;7-4-1-2-6(9(10)11)5(8)3-4;;;1-16(2)18(5)20(7)22(9)24(11)26(13)28(15)27(14)25(12)23(10)21(8)19(6)17(3)4;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;1-15(2)17(5)19(7)21(9)23(11)25(13)26(14)24(12)22(10)20(8)18(6)16(3)4;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3;1-14(2)16(5)18(7)20(9)22(11)24(13)23(12)21(10)19(8)17(6)15(3)4;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-12-14(4)16(6)18(8)20(10)21(11)19(9)17(7)15(5)13(2)3/h3-6,8,10,15,17-18,20H,7,9,11-14,16H2,1-2H3,(H,34,35,36);3-6,8,10,15,17-18,20H,11-14,16H2,1-2H3,(H,34,35,36);2-5,7,9,14,16-17,19H,6,8,10-13,15H2,1H3,(H2,33,39)(H,34,35,36);3-6,8,10,15,17,19H,7,9,11-14,16H2,1-2H3,(H2,32,37)(H,33,34,35);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35);2-3,8,10-12H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-3,8-10H,4-7,15H2,1H3;2-4H,1H3;1-3H;2*1H4;;;;;;;/q;;;;;;;;;;;;;-1;;-1;;2*-1
InChIKeyNHHUDRJSCUPKQT-UHFFFAOYSA-N
MW26266.09 g/mol
LogP174.13
Rot. Bonds141

About CID 158978621

CID 158978621 (PubChem CID 158978621) has the molecular formula C202H218B6Br2F22I174N32O28-4 and a molecular weight of 26266.09 g/mol.

Molecular Properties

Compound NameCID 158978621
PubChem CID158978621
Molecular FormulaC202H218B6Br2F22I174N32O28-4
Molecular Weight26266.09 g/mol
Exact Mass26262.90
IUPAC Name—
SMILESC.C.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COc1cc(Br)ccc1[N+](=O)[O-].COc1cc(C2=CCN([B]C=O)CC2)ccc1[N+](=O)[O-].COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1Cc1ncc(C(F)(F)F)c(C(F)(F)F)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1N.COc1cc(C2CCN([B]C=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C29H31BF3N4O4.C29H27BF3N4O4.C28H30BF3N5O3.C28H32F3N5O2.C27H30F3N5O2.C20H19BF6N3O2.C13H14BN2O4.C13H18BN2O2.C7H6BrNO3.C6H3BrFNO2.2CH4.I28.I27.I26.I25.I24.I23.I21/c2*1-40-26-15-22(20-11-13-37(14-12-20)30-18-38)8-10-25(26)36-28-34-17-23(29(31,32)33)24(35-28)9-7-19-5-3-4-6-21(19)16-27(39)41-2;1-40-25-14-21(19-10-12-37(13-11-19)29-17-38)7-9-24(25)36-27-34-16-22(28(30,31)32)23(35-27)8-6-18-4-2-3-5-20(18)15-26(33)39;1-36-13-11-19(12-14-36)21-8-10-24(25(15-21)38-2)35-27-33-17-22(28(29,30)31)23(34-27)9-7-18-5-3-4-6-20(18)16-26(32)37;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36;1-32-16-8-13(12-4-6-30(7-5-12)21-11-31)2-3-14(16)9-17-28-10-15(19(22,23)24)18(29-17)20(25,26)27;1-20-13-8-11(2-3-12(13)16(18)19)10-4-6-15(7-5-10)14-9-17;1-18-13-8-11(2-3-12(13)15)10-4-6-16(7-5-10)14-9-17;1-12-7-4-5(8)2-3-6(7)9(10)11;7-4-1-2-6(9(10)11)5(8)3-4;;;1-16(2)18(5)20(7)22(9)24(11)26(13)28(15)27(14)25(12)23(10)21(8)19(6)17(3)4;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;1-15(2)17(5)19(7)21(9)23(11)25(13)26(14)24(12)22(10)20(8)18(6)16(3)4;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3;1-14(2)16(5)18(7)20(9)22(11)24(13)23(12)21(10)19(8)17(6)15(3)4;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-12-14(4)16(6)18(8)20(10)21(11)19(9)17(7)15(5)13(2)3/h3-6,8,10,15,17-18,20H,7,9,11-14,16H2,1-2H3,(H,34,35,36);3-6,8,10,15,17-18,20H,11-14,16H2,1-2H3,(H,34,35,36);2-5,7,9,14,16-17,19H,6,8,10-13,15H2,1H3,(H2,33,39)(H,34,35,36);3-6,8,10,15,17,19H,7,9,11-14,16H2,1-2H3,(H2,32,37)(H,33,34,35);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35);2-3,8,10-12H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-3,8-10H,4-7,15H2,1H3;2-4H,1H3;1-3H;2*1H4;;;;;;;/q;;;;;;;;;;;;;-1;;-1;;2*-1
InChIKeyNHHUDRJSCUPKQT-UHFFFAOYSA-N
XLogP174.13
TPSA772.34 Ų
H-Bond Donors10
H-Bond Acceptors54
Rotatable Bonds141
Heavy Atoms466
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 50026266.09
LogP ≤ 5174.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 158978621?
The IUPAC name of CID 158978621 (CID 158978621) is not available.
What is the SMILES notation for CID 158978621?
The canonical SMILES for CID 158978621 is C.C.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2OC)ncc1C(F)(F)F.COc1cc(Br)ccc1[N+](=O)[O-].COc1cc(C2=CCN([B]C=O)CC2)ccc1[N+](=O)[O-].COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1Cc1ncc(C(F)(F)F)c(C(F)(F)F)n1.COc1cc(C2CCN([B]C=O)CC2)ccc1N.COc1cc(C2CCN([B]C=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=[N+]([O-])c1ccc(Br)cc1F.
What is the InChIKey of CID 158978621?
The InChIKey is NHHUDRJSCUPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF3N4O4.C29H27BF3N4O4.C28H30BF3N5O3.C28H32F3N5O2.C27H30F3N5O2.C20H19BF6N3O2.C13H14BN2O4.C13H18BN2O2.C7H6BrNO3.C6H3BrFNO2.2CH4.I28.I27.I26.I25.I24.I23.I21/c2*1-40-26-15-22(20-11-13-37(14-12-20)30-18-38)8-10-25(26)36-28-34-17-23(29(31,32)33)24(35-28)9-7-19-5-3-4-6-21(19)16-27(39)41-2;1-40-25-14-21(19-10-12-37(13-11-19)29-17-38)7-9-24(25)36-27-34-16-22(28(30,31)32)23(35-27)8-6-18-4-2-3-5-20(18)15-26(33)39;1-36-13-11-19(12-14-36)21-8-10-24(25(15-21)38-2)35-27-33-17-22(28(29,30)31)23(34-27)9-7-18-5-3-4-6-20(18)16-26(32)37;1-37-24-14-20(18-10-12-32-13-11-18)7-9-23(24)35-26-33-16-21(27(28,29)30)22(34-26)8-6-17-4-2-3-5-19(17)15-25(31)36;1-32-16-8-13(12-4-6-30(7-5-12)21-11-31)2-3-14(16)9-17-28-10-15(19(22,23)24)18(29-17)20(25,26)27;1-20-13-8-11(2-3-12(13)16(18)19)10-4-6-15(7-5-10)14-9-17;1-18-13-8-11(2-3-12(13)15)10-4-6-16(7-5-10)14-9-17;1-12-7-4-5(8)2-3-6(7)9(10)11;7-4-1-2-6(9(10)11)5(8)3-4;;;1-16(2)18(5)20(7)22(9)24(11)26(13)28(15)27(14)25(12)23(10)21(8)19(6)17(3)4;1-15-17(4)19(6)21(8)23(10)25(12)27(14)26(13)24(11)22(9)20(7)18(5)16(2)3;1-15(2)17(5)19(7)21(9)23(11)25(13)26(14)24(12)22(10)20(8)18(6)16(3)4;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3;1-14(2)16(5)18(7)20(9)22(11)24(13)23(12)21(10)19(8)17(6)15(3)4;1-13-15(4)17(6)19(8)21(10)23(12)22(11)20(9)18(7)16(5)14(2)3;1-12-14(4)16(6)18(8)20(10)21(11)19(9)17(7)15(5)13(2)3/h3-6,8,10,15,17-18,20H,7,9,11-14,16H2,1-2H3,(H,34,35,36);3-6,8,10,15,17-18,20H,11-14,16H2,1-2H3,(H,34,35,36);2-5,7,9,14,16-17,19H,6,8,10-13,15H2,1H3,(H2,33,39)(H,34,35,36);3-6,8,10,15,17,19H,7,9,11-14,16H2,1-2H3,(H2,32,37)(H,33,34,35);2-5,7,9,14,16,18,32H,6,8,10-13,15H2,1H3,(H2,31,36)(H,33,34,35);2-3,8,10-12H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-3,8-10H,4-7,15H2,1H3;2-4H,1H3;1-3H;2*1H4;;;;;;;/q;;;;;;;;;;;;;-1;;-1;;2*-1.
What are the key properties of CID 158978621?
CID 158978621 has a molecular weight of 26266.09 g/mol, XLogP of 174.13, 141 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158978621 is sourced from PubChem (CID 158978621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).