CID 158771817

C122H138B3Br2IN13O14S3 — CID 158771817

IUPAC—
SMILESC.C.CC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B].[H][2H]
InChIInChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S.C18H29BN2O2.C15H12BrIN2O2S.C6H7BO3.2CH4.B.H2/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;;;/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3;6-9H,10-14H2,1-5H3;3-8H,1-2H3;1-4,8-10H;2*1H4;;1H/i;;;;;;;;;1+1
InChIKeyBJANOSCLTMEWRD-AOZJVWGDSA-N
MW2426.88 g/mol
LogP21.48
Rot. Bonds19

About CID 158771817

CID 158771817 (PubChem CID 158771817) has the molecular formula C122H138B3Br2IN13O14S3 and a molecular weight of 2426.88 g/mol.

Molecular Properties

Compound NameCID 158771817
PubChem CID158771817
Molecular FormulaC122H138B3Br2IN13O14S3
Molecular Weight2426.88 g/mol
Exact Mass2423.74
IUPAC Name—
SMILESC.C.CC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B].[H][2H]
InChIInChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S.C18H29BN2O2.C15H12BrIN2O2S.C6H7BO3.2CH4.B.H2/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;;;/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3;6-9H,10-14H2,1-5H3;3-8H,1-2H3;1-4,8-10H;2*1H4;;1H/i;;;;;;;;;1+1
InChIKeyBJANOSCLTMEWRD-AOZJVWGDSA-N
XLogP21.48
TPSA328.05 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002426.88
LogP ≤ 521.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158771817?
The IUPAC name of CID 158771817 (CID 158771817) is not available.
What is the SMILES notation for CID 158771817?
The canonical SMILES for CID 158771817 is C.C.CC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B].[H][2H].
What is the InChIKey of CID 158771817?
The InChIKey is BJANOSCLTMEWRD-AOZJVWGDSA-N. The full InChI is InChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S.C18H29BN2O2.C15H12BrIN2O2S.C6H7BO3.2CH4.B.H2/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;;;/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3;6-9H,10-14H2,1-5H3;3-8H,1-2H3;1-4,8-10H;2*1H4;;1H/i;;;;;;;;;1+1.
What are the key properties of CID 158771817?
CID 158771817 has a molecular weight of 2426.88 g/mol, XLogP of 21.48, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158771817 is sourced from PubChem (CID 158771817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).