CID 157340704

C189H150B4Br2F5N26O6 — CID 157340704

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;2*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;
InChIKeyMPAOFEPDEGWBOY-UHFFFAOYSA-N
MW3179.50 g/mol
LogP41.75
Rot. Bonds22

About CID 157340704

CID 157340704 (PubChem CID 157340704) has the molecular formula C189H150B4Br2F5N26O6 and a molecular weight of 3179.50 g/mol.

Molecular Properties

Compound NameCID 157340704
PubChem CID157340704
Molecular FormulaC189H150B4Br2F5N26O6
Molecular Weight3179.50 g/mol
Exact Mass3176.09
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;2*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;
InChIKeyMPAOFEPDEGWBOY-UHFFFAOYSA-N
XLogP41.75
TPSA367.38 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003179.50
LogP ≤ 541.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158065394
3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158332818
CID 158356635
CID 158356635
2-[3,5-bis[3-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine;3-(2,6-dimethylphenyl)-2-[3-[3-(2,6-dimethylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(2,6-dimethylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine;3-(2,3,4,5,6-pentafluorophenyl)-2-[3-[3-(2,3,4,5,6-pentafluorophenyl)imidazo[4,5-b]pyridin-2-yl]-5-[3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine
CID 159501331
8-bromo-3-(2,3-difluorophenyl)imidazo[1,2-a]pyridine;6-bromo-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;bis([3-(2,3-difluorophenyl)imidazo[1,2-a]pyridin-8-yl]boronic acid);6-[3-(2,3-difluorophenyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161419843
2-bromo-6-(trifluoromethyl)pyridine;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[6-(trifluoromethyl)-2-pyridinyl]boronic acid
CID 165056435
N-[2-(1,1-difluoroethyl)-4-pyridinyl]-9-propan-2-yl-2-pyridin-4-ylpurin-6-amine;N,2-diphenyl-7H-purin-6-amine;6-methyl-N,2-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N,4-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;9-propan-2-yl-2-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
CID 165095474
9-(difluoromethyl)-7-(5,6-dimethyl-3-pyridinyl)-3-fluoropyrido[2,3-b]indole;9-(difluoromethyl)-7-(5,6-dimethyl-3-pyridinyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-(difluoromethyl)-4-fluoro-7-(5-fluoro-6-methyl-3-pyridinyl)pyrido[4,3-b]indole;7-(5,6-dimethyl-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole;7-(5,6-dimethyl-3-pyridinyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;7-(5-fluoro-6-methyl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;5-methyl-7-(1-methylpiperidin-4-yl)pyrido[4,3-b]indole;8-methyl-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 167618542
CID 157096450
CID 157096450
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromo-[1,2,4]triazolo[4,3-a]pyridine;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[1,2,4]triazolo[4,3-a]pyridin-6-ylboronic acid
CID 157155088
CID 157174036
CID 157174036
CID 157309315
CID 157309315

Frequently Asked Questions

What is the IUPAC name of CID 157340704?
The IUPAC name of CID 157340704 (CID 157340704) is not available.
What is the SMILES notation for CID 157340704?
The canonical SMILES for CID 157340704 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1.
What is the InChIKey of CID 157340704?
The InChIKey is MPAOFEPDEGWBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;2*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;.
What are the key properties of CID 157340704?
CID 157340704 has a molecular weight of 3179.50 g/mol, XLogP of 41.75, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157340704 is sourced from PubChem (CID 157340704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).