CID 164969232

C138H139B2Br4Cl6F5N17O15S5 — CID 164969232

IUPAC—

SMILESBrB(Br)Br.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)OCl.COc1cc(-c2c(Cl)cc3c(N4CCCCC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CN(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(O[B]O)c2ccccc2c1

InChIInChI=1S/C28H28ClFN4O2S.C27H26ClFN4O2S.C27H27ClFN3O3S.C23H20ClFN2OS.C16H18BrClFN3O2S.C11H10BO3.C6H10ClNO2.BBr3/c1-32(2)10-6-9-24(35)33-11-13-34(14-12-33)28-22-17-23(29)25(26(30)27(22)31-37-28)21-16-19(36-3)15-18-7-4-5-8-20(18)21;1-31(2)9-5-8-23(35)32-10-12-33(13-11-32)27-21-16-22(28)24(25(29)26(21)30-36-27)20-15-18(34)14-17-6-3-4-7-19(17)20;1-27(2,3)35-26(33)32-11-9-31(10-12-32)25-20-15-21(28)22(23(29)24(20)30-36-25)19-14-17(34-4)13-16-7-5-6-8-18(16)19;1-28-15-11-14-7-3-4-8-16(14)17(12-15)20-19(24)13-18-22(21(20)25)26-29-23(18)27-9-5-2-6-10-27;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-14-9-6-8-4-2-3-5-10(8)11(7-9)15-12-13;1-8(2)5-3-4-6(9)10-7;2-1(3)4/h4-9,15-17H,10-14H2,1-3H3;3-8,14-16,34H,9-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;8H,4-7H2,1-3H3;2-7,13H,1H3;3-4H,5H2,1-2H3;/b9-6+;8-5+;;;;;4-3+;

InChIKeyVSIKJTIDAVOVCT-HWEMGKCWSA-N

MW3085.02 g/mol

LogP34.57

Rot. Bonds24

About CID 164969232

CID 164969232 (PubChem CID 164969232) has the molecular formula C138H139B2Br4Cl6F5N17O15S5 and a molecular weight of 3085.02 g/mol.

Molecular Properties

Compound Name	CID 164969232
PubChem CID	164969232
Molecular Formula	C138H139B2Br4Cl6F5N17O15S5
Molecular Weight	3085.02 g/mol
Exact Mass	3076.42
IUPAC Name	—
SMILES	BrB(Br)Br.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)OCl.COc1cc(-c2c(Cl)cc3c(N4CCCCC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CN(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(O[B]O)c2ccccc2c1
InChI	InChI=1S/C28H28ClFN4O2S.C27H26ClFN4O2S.C27H27ClFN3O3S.C23H20ClFN2OS.C16H18BrClFN3O2S.C11H10BO3.C6H10ClNO2.BBr3/c1-32(2)10-6-9-24(35)33-11-13-34(14-12-33)28-22-17-23(29)25(26(30)27(22)31-37-28)21-16-19(36-3)15-18-7-4-5-8-20(18)21;1-31(2)9-5-8-23(35)32-10-12-33(13-11-32)27-21-16-22(28)24(25(29)26(21)30-36-27)20-15-18(34)14-17-6-3-4-7-19(17)20;1-27(2,3)35-26(33)32-11-9-31(10-12-32)25-20-15-21(28)22(23(29)24(20)30-36-25)19-14-17(34-4)13-16-7-5-6-8-18(16)19;1-28-15-11-14-7-3-4-8-16(14)17(12-15)20-19(24)13-18-22(21(20)25)26-29-23(18)27-9-5-2-6-10-27;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-14-9-6-8-4-2-3-5-10(8)11(7-9)15-12-13;1-8(2)5-3-4-6(9)10-7;2-1(3)4/h4-9,15-17H,10-14H2,1-3H3;3-8,14-16,34H,9-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;8H,4-7H2,1-3H3;2-7,13H,1H3;3-4H,5H2,1-2H3;/b9-6+;8-5+;;;;;4-3+;
InChIKey	VSIKJTIDAVOVCT-HWEMGKCWSA-N
XLogP	34.57
TPSA	302.98 Å²
H-Bond Donors	2
H-Bond Acceptors	33
Rotatable Bonds	24
Heavy Atoms	192
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3085.02
LogP ≤ 5	34.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 164969232?

The IUPAC name of CID 164969232 (CID 164969232) is not available.

What is the SMILES notation for CID 164969232?

The canonical SMILES for CID 164969232 is BrB(Br)Br.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)OCl.COc1cc(-c2c(Cl)cc3c(N4CCCCC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)/C=C/CN(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c2ccccc2c1.COc1cc(O[B]O)c2ccccc2c1.

What is the InChIKey of CID 164969232?

The InChIKey is VSIKJTIDAVOVCT-HWEMGKCWSA-N. The full InChI is InChI=1S/C28H28ClFN4O2S.C27H26ClFN4O2S.C27H27ClFN3O3S.C23H20ClFN2OS.C16H18BrClFN3O2S.C11H10BO3.C6H10ClNO2.BBr3/c1-32(2)10-6-9-24(35)33-11-13-34(14-12-33)28-22-17-23(29)25(26(30)27(22)31-37-28)21-16-19(36-3)15-18-7-4-5-8-20(18)21;1-31(2)9-5-8-23(35)32-10-12-33(13-11-32)27-21-16-22(28)24(25(29)26(21)30-36-27)20-15-18(34)14-17-6-3-4-7-19(17)20;1-27(2,3)35-26(33)32-11-9-31(10-12-32)25-20-15-21(28)22(23(29)24(20)30-36-25)19-14-17(34-4)13-16-7-5-6-8-18(16)19;1-28-15-11-14-7-3-4-8-16(14)17(12-15)20-19(24)13-18-22(21(20)25)26-29-23(18)27-9-5-2-6-10-27;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-14-9-6-8-4-2-3-5-10(8)11(7-9)15-12-13;1-8(2)5-3-4-6(9)10-7;2-1(3)4/h4-9,15-17H,10-14H2,1-3H3;3-8,14-16,34H,9-13H2,1-2H3;5-8,13-15H,9-12H2,1-4H3;3-4,7-8,11-13H,2,5-6,9-10H2,1H3;8H,4-7H2,1-3H3;2-7,13H,1H3;3-4H,5H2,1-2H3;/b9-6+;8-5+;;;;;4-3+;.

What are the key properties of CID 164969232?

CID 164969232 has a molecular weight of 3085.02 g/mol, XLogP of 34.57, 24 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164969232 is sourced from PubChem (CID 164969232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).