CID 157274373

C143H192Br4F4N8O18+2 — CID 157274373

IUPAC—
SMILESBrCc1ccc(CBr)cc1.C.C.C.C.C.CCc1ccc(C[n+]2cc3c([nH]2)C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.CCc1ccc(Cn2ncc3c2C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5[nH][n+](Cc6ccc(CBr)cc6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5Cc5ccc(CBr)cc5)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/2C33H40BrFN2O5.2C32H41FN2O4.C8H8Br2.5CH4/c1-20-10-26-25-9-8-24-11-27-23(15-36-37(27)16-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-20-10-26-25-9-8-24-11-27-23(16-37(36-27)15-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-5-20-6-8-21(9-7-20)17-35-26-13-23-10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,33)29(23,3)14-22(26)16-34-35;1-5-20-6-8-21(9-7-20)16-35-17-22-14-29(3)23(13-26(22)34-35)10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,29)33;9-5-7-1-2-8(6-10)4-3-7;;;;;/h4-7,11,15,20,25-26,28,38H,8-10,12-14,16-19H2,1-3H3;4-7,11,16,20,25-26,28,38H,8-10,12-15,17-19H2,1-3H3;6-9,13,16,19,24-25,27,36-37,39H,5,10-12,14-15,17-18H2,1-4H3;6-9,13,17,19,24-25,27,36-37,39H,5,10-12,14-16,18H2,1-4H3;1-4H,5-6H2;5*1H4/p+2/t2*20-,25+,26+,28+,29+,30+,31?,32+,33-;2*19-,24+,25+,27+,29+,30+,31+,32+;;;;;;/m1111....../s1
InChIKeyPVAPQVVDTYHUIF-AWIZITJUSA-P
MW2706.75 g/mol
LogP25.57
Rot. Bonds18

About CID 157274373

CID 157274373 (PubChem CID 157274373) has the molecular formula C143H192Br4F4N8O18+2 and a molecular weight of 2706.75 g/mol.

Molecular Properties

Compound NameCID 157274373
PubChem CID157274373
Molecular FormulaC143H192Br4F4N8O18+2
Molecular Weight2706.75 g/mol
Exact Mass2701.10
IUPAC Name—
SMILESBrCc1ccc(CBr)cc1.C.C.C.C.C.CCc1ccc(C[n+]2cc3c([nH]2)C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.CCc1ccc(Cn2ncc3c2C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5[nH][n+](Cc6ccc(CBr)cc6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5Cc5ccc(CBr)cc5)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/2C33H40BrFN2O5.2C32H41FN2O4.C8H8Br2.5CH4/c1-20-10-26-25-9-8-24-11-27-23(15-36-37(27)16-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-20-10-26-25-9-8-24-11-27-23(16-37(36-27)15-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-5-20-6-8-21(9-7-20)17-35-26-13-23-10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,33)29(23,3)14-22(26)16-34-35;1-5-20-6-8-21(9-7-20)16-35-17-22-14-29(3)23(13-26(22)34-35)10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,29)33;9-5-7-1-2-8(6-10)4-3-7;;;;;/h4-7,11,15,20,25-26,28,38H,8-10,12-14,16-19H2,1-3H3;4-7,11,16,20,25-26,28,38H,8-10,12-15,17-19H2,1-3H3;6-9,13,16,19,24-25,27,36-37,39H,5,10-12,14-15,17-18H2,1-4H3;6-9,13,17,19,24-25,27,36-37,39H,5,10-12,14-16,18H2,1-4H3;1-4H,5-6H2;5*1H4/p+2/t2*20-,25+,26+,28+,29+,30+,31?,32+,33-;2*19-,24+,25+,27+,29+,30+,31+,32+;;;;;;/m1111....../s1
InChIKeyPVAPQVVDTYHUIF-AWIZITJUSA-P
XLogP25.57
TPSA344.80 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002706.75
LogP ≤ 525.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157274373?
The IUPAC name of CID 157274373 (CID 157274373) is not available.
What is the SMILES notation for CID 157274373?
The canonical SMILES for CID 157274373 is BrCc1ccc(CBr)cc1.C.C.C.C.C.CCc1ccc(C[n+]2cc3c([nH]2)C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.CCc1ccc(Cn2ncc3c2C=C2CC[C@H]4[C@@H]5C[C@@H](C)[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5[nH][n+](Cc6ccc(CBr)cc6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5Cc5ccc(CBr)cc5)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 157274373?
The InChIKey is PVAPQVVDTYHUIF-AWIZITJUSA-P. The full InChI is InChI=1S/2C33H40BrFN2O5.2C32H41FN2O4.C8H8Br2.5CH4/c1-20-10-26-25-9-8-24-11-27-23(15-36-37(27)16-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-20-10-26-25-9-8-24-11-27-23(16-37(36-27)15-22-6-4-21(14-34)5-7-22)12-29(24,2)32(25,35)28(38)13-30(26,3)33(20)31(41-19-42-33)17-39-18-40-31;1-5-20-6-8-21(9-7-20)17-35-26-13-23-10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,33)29(23,3)14-22(26)16-34-35;1-5-20-6-8-21(9-7-20)16-35-17-22-14-29(3)23(13-26(22)34-35)10-11-24-25-12-19(2)32(39,28(38)18-36)30(25,4)15-27(37)31(24,29)33;9-5-7-1-2-8(6-10)4-3-7;;;;;/h4-7,11,15,20,25-26,28,38H,8-10,12-14,16-19H2,1-3H3;4-7,11,16,20,25-26,28,38H,8-10,12-15,17-19H2,1-3H3;6-9,13,16,19,24-25,27,36-37,39H,5,10-12,14-15,17-18H2,1-4H3;6-9,13,17,19,24-25,27,36-37,39H,5,10-12,14-16,18H2,1-4H3;1-4H,5-6H2;5*1H4/p+2/t2*20-,25+,26+,28+,29+,30+,31?,32+,33-;2*19-,24+,25+,27+,29+,30+,31+,32+;;;;;;/m1111....../s1.
What are the key properties of CID 157274373?
CID 157274373 has a molecular weight of 2706.75 g/mol, XLogP of 25.57, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157274373 is sourced from PubChem (CID 157274373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).