CID 159973961

C102H103B2BrN11O6S2 — CID 159973961

IUPAC—
SMILESC1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2C1.CC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCCCC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B]
InChIInChI=1S/C34H32N4O2S.C28H27N3.C22H16BrN3O2S.C18H28BNO2.B/c1-24-5-12-30(13-6-24)41(39,40)38-23-32(27-11-14-33-28(19-27)15-16-35-33)31-20-29(21-36-34(31)38)26-9-7-25(8-10-26)22-37-17-3-2-4-18-37;1-2-14-31(15-3-1)19-20-4-6-21(7-5-20)24-17-26-25(9-11-28(26)30-18-24)22-8-10-27-23(16-22)12-13-29-27;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20;/h5-16,19-21,23,35H,2-4,17-18,22H2,1H3;4-10,12-13,16-18,29H,1-3,11,14-15,19H2;2-13,24H,1H3;8-11H,5-7,12-14H2,1-4H3;
InChIKeyCSDZPIPCWZPEMJ-UHFFFAOYSA-N
MW1744.68 g/mol
LogP21.67
Rot. Bonds16

About CID 159973961

CID 159973961 (PubChem CID 159973961) has the molecular formula C102H103B2BrN11O6S2 and a molecular weight of 1744.68 g/mol.

Molecular Properties

Compound NameCID 159973961
PubChem CID159973961
Molecular FormulaC102H103B2BrN11O6S2
Molecular Weight1744.68 g/mol
Exact Mass1742.69
IUPAC Name—
SMILESC1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2C1.CC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCCCC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B]
InChIInChI=1S/C34H32N4O2S.C28H27N3.C22H16BrN3O2S.C18H28BNO2.B/c1-24-5-12-30(13-6-24)41(39,40)38-23-32(27-11-14-33-28(19-27)15-16-35-33)31-20-29(21-36-34(31)38)26-9-7-25(8-10-26)22-37-17-3-2-4-18-37;1-2-14-31(15-3-1)19-20-4-6-21(7-5-20)24-17-26-25(9-11-28(26)30-18-24)22-8-10-27-23(16-22)12-13-29-27;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20;/h5-16,19-21,23,35H,2-4,17-18,22H2,1H3;4-10,12-13,16-18,29H,1-3,11,14-15,19H2;2-13,24H,1H3;8-11H,5-7,12-14H2,1-4H3;
InChIKeyCSDZPIPCWZPEMJ-UHFFFAOYSA-N
XLogP21.67
TPSA192.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.68
LogP ≤ 521.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

azane;3-bromo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3,5-dimethylpyridin-2-amine;ethynyl(trimethyl)silane;methane;4-methylbenzenesulfonyl chloride;5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-methylpyridin-2-amine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-(2-trimethylsilylethynyl)pyridin-2-amine;yttrium;hydrate
CID 157181574
5-bromo-3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1H-indol-5-ylboronic acid
CID 157467652
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157478997
5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;5-bromo-1-methyl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;3-bromo-5-pyridin-3-yl-7H-cyclopenta[b]pyridine;1-methyl-3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 157498951
CID 157565262
CID 157565262
CID 157623901
CID 157623901
5-bromo-3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylbenzaldehyde
CID 157788053
5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 157997396
5-(1H-indol-5-yl)-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine;3-(1H-indol-5-yl)-5-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylbenzaldehyde
CID 157998466
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methylbenzonitrile;2-methyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158133162
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158353022
6-bromopyridine-2-sulfonyl chloride;bis(1-[(6-bromo-2-pyridinyl)sulfonyl]pyrrolidine-3-carbonitrile);1-[[6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]sulfonyl]pyrrolidine-3-carbonitrile;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;pyrrolidine-3-carbonitrile
CID 158407060

Frequently Asked Questions

What is the IUPAC name of CID 159973961?
The IUPAC name of CID 159973961 (CID 159973961) is not available.
What is the SMILES notation for CID 159973961?
The canonical SMILES for CID 159973961 is C1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCCCC4)cc3)cnc2C1.CC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCCCC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.[B].
What is the InChIKey of CID 159973961?
The InChIKey is CSDZPIPCWZPEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2S.C28H27N3.C22H16BrN3O2S.C18H28BNO2.B/c1-24-5-12-30(13-6-24)41(39,40)38-23-32(27-11-14-33-28(19-27)15-16-35-33)31-20-29(21-36-34(31)38)26-9-7-25(8-10-26)22-37-17-3-2-4-18-37;1-2-14-31(15-3-1)19-20-4-6-21(7-5-20)24-17-26-25(9-11-28(26)30-18-24)22-8-10-27-23(16-22)12-13-29-27;1-14-2-5-18(6-3-14)29(27,28)26-13-20(19-11-17(23)12-25-22(19)26)15-4-7-21-16(10-15)8-9-24-21;1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20;/h5-16,19-21,23,35H,2-4,17-18,22H2,1H3;4-10,12-13,16-18,29H,1-3,11,14-15,19H2;2-13,24H,1H3;8-11H,5-7,12-14H2,1-4H3;.
What are the key properties of CID 159973961?
CID 159973961 has a molecular weight of 1744.68 g/mol, XLogP of 21.67, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159973961 is sourced from PubChem (CID 159973961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).