CID 165081175

C134H157B132Br6Cl2N21O27S4-6 — CID 165081175

IUPAC—
SMILESBrc1cnc2c(c1)CC=C2.C#CC.C#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.Nc1ccc(Br)nc1.Nc1nc2ccc(Br)nc2s1.O=C(Cl)OC1CCOCC1.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(O)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21.OC1CCOCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B][B-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H21N5O4S.C20H27BN2O4.C13H13BrN2O3.C12H24B2O4.2C10H8BrN3OS.C8H6BrN.C6H4BrN3S.2C6H9ClO3.C5H5BrN2.C5H10O2.C4H6O2.C3H4.C3H3.2B32.B31.2B17/c29-20(13-1-2-13)27-22-26-18-4-3-16(25-21(18)33-22)14-11-19-17(24-12-14)5-8-28(19)23(30)32-15-6-9-31-10-7-15;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;14-9-7-12-11(15-8-9)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*11-7-4-3-6-9(13-7)16-10(12-6)14-8(15)5-1-2-5;9-7-4-6-2-1-3-8(6)10-5-7;7-4-2-1-3-5(10-4)11-6(8)9-3;2*7-6(8)10-5-1-3-9-4-2-5;6-5-2-1-4(7)3-8-5;6-5-1-3-7-4-2-5;5-4(6)3-1-2-3;2*1-3-2;2*1-18(2)26(17)30(25(15)16)32(29(23(11)12)24(13)14)31(27(19(3)4)20(5)6)28(21(7)8)22(9)10;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9;2*1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,26,27,29);10-13,15H,5-9H2,1-4H3;1,4,7-8,10H,2-3,5-6H2;1-8H3;2*3-5H,1-2H2,(H,12,14,15);1,3-5H,2H2;1-2H,(H2,8,9);2*5H,1-4H2;1-3H,7H2;5-6H,1-4H2;3H,1-2H2,(H,5,6);1H,2H3;1H,2H2;;;;;/q;;;;;;;;;;;;;;6*-1
InChIKeyIAAIPQVUYHAWCF-UHFFFAOYSA-N
MW4599.63 g/mol
LogP-19.74
Rot. Bonds71

About CID 165081175

CID 165081175 (PubChem CID 165081175) has the molecular formula C134H157B132Br6Cl2N21O27S4-6 and a molecular weight of 4599.63 g/mol.

Molecular Properties

Compound NameCID 165081175
PubChem CID165081175
Molecular FormulaC134H157B132Br6Cl2N21O27S4-6
Molecular Weight4599.63 g/mol
Exact Mass4616.72
IUPAC Name—
SMILESBrc1cnc2c(c1)CC=C2.C#CC.C#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.Nc1ccc(Br)nc1.Nc1nc2ccc(Br)nc2s1.O=C(Cl)OC1CCOCC1.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(O)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21.OC1CCOCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B][B-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H21N5O4S.C20H27BN2O4.C13H13BrN2O3.C12H24B2O4.2C10H8BrN3OS.C8H6BrN.C6H4BrN3S.2C6H9ClO3.C5H5BrN2.C5H10O2.C4H6O2.C3H4.C3H3.2B32.B31.2B17/c29-20(13-1-2-13)27-22-26-18-4-3-16(25-21(18)33-22)14-11-19-17(24-12-14)5-8-28(19)23(30)32-15-6-9-31-10-7-15;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;14-9-7-12-11(15-8-9)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*11-7-4-3-6-9(13-7)16-10(12-6)14-8(15)5-1-2-5;9-7-4-6-2-1-3-8(6)10-5-7;7-4-2-1-3-5(10-4)11-6(8)9-3;2*7-6(8)10-5-1-3-9-4-2-5;6-5-2-1-4(7)3-8-5;6-5-1-3-7-4-2-5;5-4(6)3-1-2-3;2*1-3-2;2*1-18(2)26(17)30(25(15)16)32(29(23(11)12)24(13)14)31(27(19(3)4)20(5)6)28(21(7)8)22(9)10;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9;2*1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,26,27,29);10-13,15H,5-9H2,1-4H3;1,4,7-8,10H,2-3,5-6H2;1-8H3;2*3-5H,1-2H2,(H,12,14,15);1,3-5H,2H2;1-2H,(H2,8,9);2*5H,1-4H2;1-3H,7H2;5-6H,1-4H2;3H,1-2H2,(H,5,6);1H,2H3;1H,2H2;;;;;/q;;;;;;;;;;;;;;6*-1
InChIKeyIAAIPQVUYHAWCF-UHFFFAOYSA-N
XLogP-19.74
TPSA612.26 Ų
H-Bond Donors7
H-Bond Acceptors48
Rotatable Bonds71
Heavy Atoms326
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004599.63
LogP ≤ 5-19.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1048

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Related Compounds

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)
CID 165016357
CID 161729856
CID 161729856
CID 161729856
CID 161729856
6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 164948493
6-bromo-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;6-bromo-1H-pyrrolo[3,2-b]pyridine;6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)pyrrolo[3,2-b]pyridine-1-carboxamide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 164948493
methane;oxan-4-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;penta-1,3-diyne;prop-1-yne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 164961028
methane;oxan-4-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;penta-1,3-diyne;prop-1-yne;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 164961028
CID 165000060
CID 165000060
CID 165000060
CID 165000060
CID 165054478
CID 165054478
CID 165054478
CID 165054478
6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 165065093

Frequently Asked Questions

What is the IUPAC name of CID 165081175?
The IUPAC name of CID 165081175 (CID 165081175) is not available.
What is the SMILES notation for CID 165081175?
The canonical SMILES for CID 165081175 is Brc1cnc2c(c1)CC=C2.C#CC.C#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.Nc1ccc(Br)nc1.Nc1nc2ccc(Br)nc2s1.O=C(Cl)OC1CCOCC1.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(Nc1nc2ccc(Br)nc2s1)C1CC1.O=C(O)C1CC1.O=C(OC1CCOCC1)n1ccc2ncc(Br)cc21.OC1CCOCC1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([B])[B-].[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B][B-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 165081175?
The InChIKey is IAAIPQVUYHAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S.C20H27BN2O4.C13H13BrN2O3.C12H24B2O4.2C10H8BrN3OS.C8H6BrN.C6H4BrN3S.2C6H9ClO3.C5H5BrN2.C5H10O2.C4H6O2.C3H4.C3H3.2B32.B31.2B17/c29-20(13-1-2-13)27-22-26-18-4-3-16(25-21(18)33-22)14-11-19-17(24-12-14)5-8-28(19)23(30)32-15-6-9-31-10-7-15;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;14-9-7-12-11(15-8-9)1-4-16(12)13(17)19-10-2-5-18-6-3-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*11-7-4-3-6-9(13-7)16-10(12-6)14-8(15)5-1-2-5;9-7-4-6-2-1-3-8(6)10-5-7;7-4-2-1-3-5(10-4)11-6(8)9-3;2*7-6(8)10-5-1-3-9-4-2-5;6-5-2-1-4(7)3-8-5;6-5-1-3-7-4-2-5;5-4(6)3-1-2-3;2*1-3-2;2*1-18(2)26(17)30(25(15)16)32(29(23(11)12)24(13)14)31(27(19(3)4)20(5)6)28(21(7)8)22(9)10;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9;2*1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,26,27,29);10-13,15H,5-9H2,1-4H3;1,4,7-8,10H,2-3,5-6H2;1-8H3;2*3-5H,1-2H2,(H,12,14,15);1,3-5H,2H2;1-2H,(H2,8,9);2*5H,1-4H2;1-3H,7H2;5-6H,1-4H2;3H,1-2H2,(H,5,6);1H,2H3;1H,2H2;;;;;/q;;;;;;;;;;;;;;6*-1.
What are the key properties of CID 165081175?
CID 165081175 has a molecular weight of 4599.63 g/mol, XLogP of -19.74, 71 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165081175 is sourced from PubChem (CID 165081175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).