CID 157187142

C85H115B2Br3F3N16O14 — CID 157187142

IUPAC—
SMILESBrB(Br)Br.C=C.C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC)[C@@H](C)[C@@]1(C)OCc1ccccc1.CCO.CC[B]F.CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CO)c1ccc2c(N)ncnn12.FF
InChIInChI=1S/C23H28N4O2.C22H28N4O3.C21H26N4O3.C13H18N4O5.C2H5BF.C2H6O.C2H4.BBr3.F2/c1-5-19-16(3)22(4,28-14-17-10-8-7-9-11-17)23(6-2,29-19)20-13-12-18-21(24)25-15-26-27(18)20;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19;1-4-17-14(2)20(3,27-12-15-8-6-5-7-9-15)21(26,28-17)18-11-10-16-19(22)23-13-24-25(16)18;1-12(21)10(20)8(4-18)22-13(12,5-19)9-3-2-7-11(14)15-6-16-17(7)9;1-2-3-4;1-2-3;1-2;2-1(3)4;1-2/h6-13,15-16,19H,2,5,14H2,1,3-4H3,(H2,24,25,26);5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25);5-11,13-14,17,26H,4,12H2,1-3H3,(H2,22,23,24);2-3,6,8,10,18-21H,4-5H2,1H3,(H2,14,15,16);2H2,1H3;3H,2H2,1H3;1-2H2;;/t16-,19-,22-,23+;15-,18-,21-,22+;14-,17-,20-,21+;8-,10-,12-,13+;;;;;/m1111...../s1
InChIKeyQPZKICRYWIWGKQ-PPBDSMQUSA-N
MW1903.28 g/mol
LogP12.72
Rot. Bonds21

About CID 157187142

CID 157187142 (PubChem CID 157187142) has the molecular formula C85H115B2Br3F3N16O14 and a molecular weight of 1903.28 g/mol.

Molecular Properties

Compound NameCID 157187142
PubChem CID157187142
Molecular FormulaC85H115B2Br3F3N16O14
Molecular Weight1903.28 g/mol
Exact Mass1899.65
IUPAC Name—
SMILESBrB(Br)Br.C=C.C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC)[C@@H](C)[C@@]1(C)OCc1ccccc1.CCO.CC[B]F.CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CO)c1ccc2c(N)ncnn12.FF
InChIInChI=1S/C23H28N4O2.C22H28N4O3.C21H26N4O3.C13H18N4O5.C2H5BF.C2H6O.C2H4.BBr3.F2/c1-5-19-16(3)22(4,28-14-17-10-8-7-9-11-17)23(6-2,29-19)20-13-12-18-21(24)25-15-26-27(18)20;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19;1-4-17-14(2)20(3,27-12-15-8-6-5-7-9-15)21(26,28-17)18-11-10-16-19(22)23-13-24-25(16)18;1-12(21)10(20)8(4-18)22-13(12,5-19)9-3-2-7-11(14)15-6-16-17(7)9;1-2-3-4;1-2-3;1-2;2-1(3)4;1-2/h6-13,15-16,19H,2,5,14H2,1,3-4H3,(H2,24,25,26);5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25);5-11,13-14,17,26H,4,12H2,1-3H3,(H2,22,23,24);2-3,6,8,10,18-21H,4-5H2,1H3,(H2,14,15,16);2H2,1H3;3H,2H2,1H3;1-2H2;;/t16-,19-,22-,23+;15-,18-,21-,22+;14-,17-,20-,21+;8-,10-,12-,13+;;;;;/m1111...../s1
InChIKeyQPZKICRYWIWGKQ-PPBDSMQUSA-N
XLogP12.72
TPSA431.06 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.28
LogP ≤ 512.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157187142?
The IUPAC name of CID 157187142 (CID 157187142) is not available.
What is the SMILES notation for CID 157187142?
The canonical SMILES for CID 157187142 is BrB(Br)Br.C=C.C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC)[C@@H](C)[C@@]1(C)OCc1ccccc1.CCO.CC[B]F.CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(CO)c1ccc2c(N)ncnn12.FF.
What is the InChIKey of CID 157187142?
The InChIKey is QPZKICRYWIWGKQ-PPBDSMQUSA-N. The full InChI is InChI=1S/C23H28N4O2.C22H28N4O3.C21H26N4O3.C13H18N4O5.C2H5BF.C2H6O.C2H4.BBr3.F2/c1-5-19-16(3)22(4,28-14-17-10-8-7-9-11-17)23(6-2,29-19)20-13-12-18-21(24)25-15-26-27(18)20;1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19;1-4-17-14(2)20(3,27-12-15-8-6-5-7-9-15)21(26,28-17)18-11-10-16-19(22)23-13-24-25(16)18;1-12(21)10(20)8(4-18)22-13(12,5-19)9-3-2-7-11(14)15-6-16-17(7)9;1-2-3-4;1-2-3;1-2;2-1(3)4;1-2/h6-13,15-16,19H,2,5,14H2,1,3-4H3,(H2,24,25,26);5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25);5-11,13-14,17,26H,4,12H2,1-3H3,(H2,22,23,24);2-3,6,8,10,18-21H,4-5H2,1H3,(H2,14,15,16);2H2,1H3;3H,2H2,1H3;1-2H2;;/t16-,19-,22-,23+;15-,18-,21-,22+;14-,17-,20-,21+;8-,10-,12-,13+;;;;;/m1111...../s1.
What are the key properties of CID 157187142?
CID 157187142 has a molecular weight of 1903.28 g/mol, XLogP of 12.72, 21 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157187142 is sourced from PubChem (CID 157187142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).