CID 167621826

C134H162BBr4Cl5F4KN16O17S — CID 167621826

IUPAC—
SMILESC.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1N.Cc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.NC(=O)c1cc(Cl)c(Br)cc1F.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C34H38ClFN4O4.C28H34BrClN4O3.C18H17BrClFN2O2.C18H16BrClN2O2.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H5BFO3.CH4S.2CH4.K.H/c1-19(2)22-11-8-10-20(3)30(22)40-27-17-23(29-26(36)12-9-13-28(29)41)25(35)16-24(27)31(37-32(40)42)39-15-14-38(18-21(39)4)33(43)44-34(5,6)7;1-16(2)19-10-8-9-17(3)24(19)34-23-14-21(29)22(30)13-20(23)25(31-26(34)35)33-12-11-32(15-18(33)4)27(36)37-28(5,6)7;1-9(2)11-6-4-5-10(3)16(11)22-18(25)23-17(24)12-7-14(20)13(19)8-15(12)21;1-9(2)11-6-4-5-10(3)16(11)22-15-8-13(19)14(20)7-12(15)17(23)21-18(22)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)9-6-4-5-8(3)10(9)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-4-2-1-3-5(9)6(4)11-7-10;1-2;;;;/h8-13,16-17,19,21,41H,14-15,18H2,1-7H3;8-10,13-14,16,18H,11-12,15H2,1-7H3;4-9H,1-3H3,(H2,22,23,24,25);4-9H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-7H,11H2,1-3H3;1-2H,(H2,11,12);1-3,9-10H;2H,1H3;2*1H4;;/q;;;;;;;;;;;+1;-1/t21-;18-;;;8-;;;;;;;;/m00..0......../s1/i;;;;;;;;1D;;;;
InChIKeyLENFKWRBFIVCHH-GAAHUZFCSA-N
MW2924.72 g/mol
LogP29.90
Rot. Bonds16

About CID 167621826

CID 167621826 (PubChem CID 167621826) has the molecular formula C134H162BBr4Cl5F4KN16O17S and a molecular weight of 2924.72 g/mol.

Molecular Properties

Compound NameCID 167621826
PubChem CID167621826
Molecular FormulaC134H162BBr4Cl5F4KN16O17S
Molecular Weight2924.72 g/mol
Exact Mass2916.69
IUPAC Name—
SMILESC.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1N.Cc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.NC(=O)c1cc(Cl)c(Br)cc1F.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C34H38ClFN4O4.C28H34BrClN4O3.C18H17BrClFN2O2.C18H16BrClN2O2.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H5BFO3.CH4S.2CH4.K.H/c1-19(2)22-11-8-10-20(3)30(22)40-27-17-23(29-26(36)12-9-13-28(29)41)25(35)16-24(27)31(37-32(40)42)39-15-14-38(18-21(39)4)33(43)44-34(5,6)7;1-16(2)19-10-8-9-17(3)24(19)34-23-14-21(29)22(30)13-20(23)25(31-26(34)35)33-12-11-32(15-18(33)4)27(36)37-28(5,6)7;1-9(2)11-6-4-5-10(3)16(11)22-18(25)23-17(24)12-7-14(20)13(19)8-15(12)21;1-9(2)11-6-4-5-10(3)16(11)22-15-8-13(19)14(20)7-12(15)17(23)21-18(22)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)9-6-4-5-8(3)10(9)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-4-2-1-3-5(9)6(4)11-7-10;1-2;;;;/h8-13,16-17,19,21,41H,14-15,18H2,1-7H3;8-10,13-14,16,18H,11-12,15H2,1-7H3;4-9H,1-3H3,(H2,22,23,24,25);4-9H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-7H,11H2,1-3H3;1-2H,(H2,11,12);1-3,9-10H;2H,1H3;2*1H4;;/q;;;;;;;;;;;+1;-1/t21-;18-;;;8-;;;;;;;;/m00..0......../s1/i;;;;;;;;1D;;;;
InChIKeyLENFKWRBFIVCHH-GAAHUZFCSA-N
XLogP29.90
TPSA429.00 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002924.72
LogP ≤ 529.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167621826?
The IUPAC name of CID 167621826 (CID 167621826) is not available.
What is the SMILES notation for CID 167621826?
The canonical SMILES for CID 167621826 is C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)cc21.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Br)cc21.Cc1cccc(C(C)C)c1N.Cc1cccc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.NC(=O)c1cc(Cl)c(Br)cc1F.O[B]Oc1c(O)cccc1F.[2H]CS.[H-].[K+].
What is the InChIKey of CID 167621826?
The InChIKey is LENFKWRBFIVCHH-GAAHUZFCSA-N. The full InChI is InChI=1S/C34H38ClFN4O4.C28H34BrClN4O3.C18H17BrClFN2O2.C18H16BrClN2O2.C10H20N2O2.C10H15N.C7H4BrClFNO.C6H5BFO3.CH4S.2CH4.K.H/c1-19(2)22-11-8-10-20(3)30(22)40-27-17-23(29-26(36)12-9-13-28(29)41)25(35)16-24(27)31(37-32(40)42)39-15-14-38(18-21(39)4)33(43)44-34(5,6)7;1-16(2)19-10-8-9-17(3)24(19)34-23-14-21(29)22(30)13-20(23)25(31-26(34)35)33-12-11-32(15-18(33)4)27(36)37-28(5,6)7;1-9(2)11-6-4-5-10(3)16(11)22-18(25)23-17(24)12-7-14(20)13(19)8-15(12)21;1-9(2)11-6-4-5-10(3)16(11)22-15-8-13(19)14(20)7-12(15)17(23)21-18(22)24;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7(2)9-6-4-5-8(3)10(9)11;8-4-2-6(10)3(7(11)12)1-5(4)9;8-4-2-1-3-5(9)6(4)11-7-10;1-2;;;;/h8-13,16-17,19,21,41H,14-15,18H2,1-7H3;8-10,13-14,16,18H,11-12,15H2,1-7H3;4-9H,1-3H3,(H2,22,23,24,25);4-9H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;4-7H,11H2,1-3H3;1-2H,(H2,11,12);1-3,9-10H;2H,1H3;2*1H4;;/q;;;;;;;;;;;+1;-1/t21-;18-;;;8-;;;;;;;;/m00..0......../s1/i;;;;;;;;1D;;;;.
What are the key properties of CID 167621826?
CID 167621826 has a molecular weight of 2924.72 g/mol, XLogP of 29.90, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167621826 is sourced from PubChem (CID 167621826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).