CID 158601401

C153H170B2Br6ClF20N17O21S15 — CID 158601401

IUPAC—
SMILESC.CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12.CC(=O)c1cn(CCO)c2ccc(Br)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COCC1C=C(C(C)=O)c2cc(Br)ccc21.Cc1ncc(Br)cn1.Cl.O=C(Nc1cccc(OC(F)(F)F)c1F)[C@@H]1C[C@@H](F)CN1.OCCBr.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C33H38F5N3O3.C29H26F5N5O3.C24H21BrF5N3O3.C13H13BrO2.C12H24B2O4.C12H12BrNO2.C12H11F5N2O2.C10H8BrNO.C5H5BrN2.C2H5BrO.CH4.ClH.S5.S4.S3.S2.H2S/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38;1-16(40)22-15-39(24-7-6-18(10-21(22)24)19-12-35-17(2)36-13-19)9-8-38-14-20(30)11-25(38)28(41)37-23-4-3-5-26(27(23)31)42-29(32,33)34;1-13(34)17-12-33(19-6-5-14(25)9-16(17)19)8-7-32-11-15(26)10-20(32)23(35)31-18-3-2-4-21(22(18)27)36-24(28,29)30;1-8(15)12-5-9(7-16-2)11-4-3-10(14)6-13(11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(16)11-7-14(4-5-15)12-3-2-9(13)6-10(11)12;13-6-4-8(18-5-6)11(20)19-7-2-1-3-9(10(7)14)21-12(15,16)17;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-4-7-2-5(6)3-8-4;3-1-2-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43);3-7,10,12-13,15,20,25H,8-9,11,14H2,1-2H3,(H,37,41);2-6,9,12,15,20H,7-8,10-11H2,1H3,(H,31,35);3-6,9H,7H2,1-2H3;1-8H3;2-3,6-7,15H,4-5H2,1H3;1-3,6,8,18H,4-5H2,(H,19,20);2-5,12H,1H3;2-3H,1H3;4H,1-2H2;1H4;1H;;;;;1H2/t22-,27+;20-,25+;15-,20+;;;;6-,8+;;;;;;;;;;/m111...1........../s1
InChIKeyCNQKCQQZENUOEG-YAWWBXDJSA-N
MW3980.61 g/mol
LogP35.82
Rot. Bonds35

About CID 158601401

CID 158601401 (PubChem CID 158601401) has the molecular formula C153H170B2Br6ClF20N17O21S15 and a molecular weight of 3980.61 g/mol.

Molecular Properties

Compound NameCID 158601401
PubChem CID158601401
Molecular FormulaC153H170B2Br6ClF20N17O21S15
Molecular Weight3980.61 g/mol
Exact Mass3971.32
IUPAC Name—
SMILESC.CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12.CC(=O)c1cn(CCO)c2ccc(Br)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COCC1C=C(C(C)=O)c2cc(Br)ccc21.Cc1ncc(Br)cn1.Cl.O=C(Nc1cccc(OC(F)(F)F)c1F)[C@@H]1C[C@@H](F)CN1.OCCBr.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C33H38F5N3O3.C29H26F5N5O3.C24H21BrF5N3O3.C13H13BrO2.C12H24B2O4.C12H12BrNO2.C12H11F5N2O2.C10H8BrNO.C5H5BrN2.C2H5BrO.CH4.ClH.S5.S4.S3.S2.H2S/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38;1-16(40)22-15-39(24-7-6-18(10-21(22)24)19-12-35-17(2)36-13-19)9-8-38-14-20(30)11-25(38)28(41)37-23-4-3-5-26(27(23)31)42-29(32,33)34;1-13(34)17-12-33(19-6-5-14(25)9-16(17)19)8-7-32-11-15(26)10-20(32)23(35)31-18-3-2-4-21(22(18)27)36-24(28,29)30;1-8(15)12-5-9(7-16-2)11-4-3-10(14)6-13(11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(16)11-7-14(4-5-15)12-3-2-9(13)6-10(11)12;13-6-4-8(18-5-6)11(20)19-7-2-1-3-9(10(7)14)21-12(15,16)17;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-4-7-2-5(6)3-8-4;3-1-2-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43);3-7,10,12-13,15,20,25H,8-9,11,14H2,1-2H3,(H,37,41);2-6,9,12,15,20H,7-8,10-11H2,1H3,(H,31,35);3-6,9H,7H2,1-2H3;1-8H3;2-3,6-7,15H,4-5H2,1H3;1-3,6,8,18H,4-5H2,(H,19,20);2-5,12H,1H3;2-3H,1H3;4H,1-2H2;1H4;1H;;;;;1H2/t22-,27+;20-,25+;15-,20+;;;;6-,8+;;;;;;;;;;/m111...1........../s1
InChIKeyCNQKCQQZENUOEG-YAWWBXDJSA-N
XLogP35.82
TPSA451.17 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds35
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003980.61
LogP ≤ 535.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158601401?
The IUPAC name of CID 158601401 (CID 158601401) is not available.
What is the SMILES notation for CID 158601401?
The canonical SMILES for CID 158601401 is C.CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(Br)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12.CC(=O)c1cn(CCO)c2ccc(Br)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COCC1C=C(C(C)=O)c2cc(Br)ccc21.Cc1ncc(Br)cn1.Cl.O=C(Nc1cccc(OC(F)(F)F)c1F)[C@@H]1C[C@@H](F)CN1.OCCBr.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158601401?
The InChIKey is CNQKCQQZENUOEG-YAWWBXDJSA-N. The full InChI is InChI=1S/C33H38F5N3O3.C29H26F5N5O3.C24H21BrF5N3O3.C13H13BrO2.C12H24B2O4.C12H12BrNO2.C12H11F5N2O2.C10H8BrNO.C5H5BrN2.C2H5BrO.CH4.ClH.S5.S4.S3.S2.H2S/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38;1-16(40)22-15-39(24-7-6-18(10-21(22)24)19-12-35-17(2)36-13-19)9-8-38-14-20(30)11-25(38)28(41)37-23-4-3-5-26(27(23)31)42-29(32,33)34;1-13(34)17-12-33(19-6-5-14(25)9-16(17)19)8-7-32-11-15(26)10-20(32)23(35)31-18-3-2-4-21(22(18)27)36-24(28,29)30;1-8(15)12-5-9(7-16-2)11-4-3-10(14)6-13(11)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(16)11-7-14(4-5-15)12-3-2-9(13)6-10(11)12;13-6-4-8(18-5-6)11(20)19-7-2-1-3-9(10(7)14)21-12(15,16)17;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-4-7-2-5(6)3-8-4;3-1-2-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43);3-7,10,12-13,15,20,25H,8-9,11,14H2,1-2H3,(H,37,41);2-6,9,12,15,20H,7-8,10-11H2,1H3,(H,31,35);3-6,9H,7H2,1-2H3;1-8H3;2-3,6-7,15H,4-5H2,1H3;1-3,6,8,18H,4-5H2,(H,19,20);2-5,12H,1H3;2-3H,1H3;4H,1-2H2;1H4;1H;;;;;1H2/t22-,27+;20-,25+;15-,20+;;;;6-,8+;;;;;;;;;;/m111...1........../s1.
What are the key properties of CID 158601401?
CID 158601401 has a molecular weight of 3980.61 g/mol, XLogP of 35.82, 35 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158601401 is sourced from PubChem (CID 158601401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).