CID 164974884

C122H151BrF3N11O29 — CID 164974884

IUPAC—
SMILESC.C.C.C.C1CCOC1.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(Br)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.O=CC(F)(F)F.[2H]CC.[2H]CC
InChIInChI=1S/C32H30N2O5.C21H25N3O6.C19H20BrNO5.C19H22N2O5.C17H17N3O6.C4H8O.C2HF3O.2C2H6.4CH4/c1-30(2,3)38-26(35)19-34-28(36)32(39-29(34)37)20-31(16-17-31)25-18-23(14-15-24(25)32)33-27(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-19(2,3)29-15(25)10-24-16(26)21(30-18(24)28)11-20(7-8-20)14-9-12(5-6-13(14)21)23-17(27)22-4;2*1-17(2,3)25-14(22)9-21-15(23)19(26-16(21)24)10-18(6-7-18)13-8-11(20)4-5-12(13)19;1-18-14(24)19-9-2-3-10-11(6-9)16(4-5-16)8-17(10)13(23)20(7-12(21)22)15(25)26-17;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;/h4-15,18H,16-17,19-20H2,1-3H3;5-6,9H,7-8,10-11H2,1-4H3,(H2,22,23,27);4-5,8H,6-7,9-10H2,1-3H3;4-5,8H,6-7,9-10,20H2,1-3H3;2-3,6H,4-5,7-8H2,1H3,(H,21,22)(H2,18,19,24);1-4H2;1H;2*1-2H3;4*1H4/i;;;;;;;2*1D;;;;
InChIKeyDQFKXVFGOKZCGF-ALFKXXHYSA-N
MW2374.51 g/mol
LogP21.09
Rot. Bonds15

About CID 164974884

CID 164974884 (PubChem CID 164974884) has the molecular formula C122H151BrF3N11O29 and a molecular weight of 2374.51 g/mol.

Molecular Properties

Compound NameCID 164974884
PubChem CID164974884
Molecular FormulaC122H151BrF3N11O29
Molecular Weight2374.51 g/mol
Exact Mass2371.99
IUPAC Name—
SMILESC.C.C.C.C1CCOC1.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(Br)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.O=CC(F)(F)F.[2H]CC.[2H]CC
InChIInChI=1S/C32H30N2O5.C21H25N3O6.C19H20BrNO5.C19H22N2O5.C17H17N3O6.C4H8O.C2HF3O.2C2H6.4CH4/c1-30(2,3)38-26(35)19-34-28(36)32(39-29(34)37)20-31(16-17-31)25-18-23(14-15-24(25)32)33-27(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-19(2,3)29-15(25)10-24-16(26)21(30-18(24)28)11-20(7-8-20)14-9-12(5-6-13(14)21)23-17(27)22-4;2*1-17(2,3)25-14(22)9-21-15(23)19(26-16(21)24)10-18(6-7-18)13-8-11(20)4-5-12(13)19;1-18-14(24)19-9-2-3-10-11(6-9)16(4-5-16)8-17(10)13(23)20(7-12(21)22)15(25)26-17;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;/h4-15,18H,16-17,19-20H2,1-3H3;5-6,9H,7-8,10-11H2,1-4H3,(H2,22,23,27);4-5,8H,6-7,9-10H2,1-3H3;4-5,8H,6-7,9-10,20H2,1-3H3;2-3,6H,4-5,7-8H2,1H3,(H,21,22)(H2,18,19,24);1-4H2;1H;2*1-2H3;4*1H4/i;;;;;;;2*1D;;;;
InChIKeyDQFKXVFGOKZCGF-ALFKXXHYSA-N
XLogP21.09
TPSA522.49 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002374.51
LogP ≤ 521.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164974884?
The IUPAC name of CID 164974884 (CID 164974884) is not available.
What is the SMILES notation for CID 164974884?
The canonical SMILES for CID 164974884 is C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(Br)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N)ccc32)C1=O.CC(C)(C)OC(=O)CN1C(=O)OC2(CC3(CC3)c3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)O)C1=O.CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)OC(C)(C)C)C1=O.O=CC(F)(F)F.[2H]CC.[2H]CC.
What is the InChIKey of CID 164974884?
The InChIKey is DQFKXVFGOKZCGF-ALFKXXHYSA-N. The full InChI is InChI=1S/C32H30N2O5.C21H25N3O6.C19H20BrNO5.C19H22N2O5.C17H17N3O6.C4H8O.C2HF3O.2C2H6.4CH4/c1-30(2,3)38-26(35)19-34-28(36)32(39-29(34)37)20-31(16-17-31)25-18-23(14-15-24(25)32)33-27(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-19(2,3)29-15(25)10-24-16(26)21(30-18(24)28)11-20(7-8-20)14-9-12(5-6-13(14)21)23-17(27)22-4;2*1-17(2,3)25-14(22)9-21-15(23)19(26-16(21)24)10-18(6-7-18)13-8-11(20)4-5-12(13)19;1-18-14(24)19-9-2-3-10-11(6-9)16(4-5-16)8-17(10)13(23)20(7-12(21)22)15(25)26-17;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;/h4-15,18H,16-17,19-20H2,1-3H3;5-6,9H,7-8,10-11H2,1-4H3,(H2,22,23,27);4-5,8H,6-7,9-10H2,1-3H3;4-5,8H,6-7,9-10,20H2,1-3H3;2-3,6H,4-5,7-8H2,1H3,(H,21,22)(H2,18,19,24);1-4H2;1H;2*1-2H3;4*1H4/i;;;;;;;2*1D;;;;.
What are the key properties of CID 164974884?
CID 164974884 has a molecular weight of 2374.51 g/mol, XLogP of 21.09, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164974884 is sourced from PubChem (CID 164974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).