acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene

C140H148CuF7I3N4O11S2 — CID 159315229

About acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene (PubChem CID 159315229) has the molecular formula C140H148CuF7I3N4O11S2 and a molecular weight of 2705.13 g/mol. Its IUPAC name is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene
• PubChem CID: 159315229
• Molecular Formula: C140H148CuF7I3N4O11S2
• Molecular Weight: 2705.13 g/mol
• Exact Mass: 2702.70
• IUPAC Name: acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene
• SMILES: CC(=O)O.CC(=O)O.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.CC(C)(c1ccccc1)c1cc(I)cc(C(C)(C)c2ccccc2)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c(C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c(C)c1.Cc1cc(C)cc(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu]
• InChI: InChI=1S/C34H28N4O.2C33H36I.C24H25I.C9H12.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-34(2,3)23-17-18-35-33(19-23)38-30-13-6-4-11-27(30)28-16-15-26(21-32(28)38)39-25-10-8-9-24(20-25)37-22-36-29-12-5-7-14-31(29)37;2*1-23-18-24(2)31(25(3)19-23)34-30-21-28(32(4,5)26-14-10-8-11-15-26)20-29(22-30)33(6,7)27-16-12-9-13-17-27;1-23(2,18-11-7-5-8-12-18)20-15-21(17-22(25)16-20)24(3,4)19-13-9-6-10-14-19;1-7-4-8(2)6-9(3)5-7;2*1-2(3)4;2*2-1(3,4)8(5,6)7;1-2;/h4-22H,1-3H3;2*8-22H,1-7H3;5-17H,1-4H3;4-6H,1-3H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q;2*+1;;;;;;;;/p-2/i;;;;;;;;;1D
• InChIKey: WSCGXFWVPPNRPK-VRTHQISOSA-L
• XLogP: 29.81
• TPSA: 233.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2705.13
LogP ≤ 5	29.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The IUPAC name of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene (CID 159315229) is acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene.

What is the SMILES notation for acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The canonical SMILES for acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene is CC(=O)O.CC(=O)O.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cnc6ccccc65)c4)cc32)c1.CC(C)(c1ccccc1)c1cc(I)cc(C(C)(C)c2ccccc2)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c(C)c1.Cc1cc(C)c([I+]c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)c(C)c1.Cc1cc(C)cc(C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[2H]CF.[Cu].

What is the InChIKey of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

The InChIKey is WSCGXFWVPPNRPK-VRTHQISOSA-L. The full InChI is InChI=1S/C34H28N4O.2C33H36I.C24H25I.C9H12.2C2H4O2.2CHF3O3S.CH3F.Cu/c1-34(2,3)23-17-18-35-33(19-23)38-30-13-6-4-11-27(30)28-16-15-26(21-32(28)38)39-25-10-8-9-24(20-25)37-22-36-29-12-5-7-14-31(29)37;2*1-23-18-24(2)31(25(3)19-23)34-30-21-28(32(4,5)26-14-10-8-11-15-26)20-29(22-30)33(6,7)27-16-12-9-13-17-27;1-23(2,18-11-7-5-8-12-18)20-15-21(17-22(25)16-20)24(3,4)19-13-9-6-10-14-19;1-7-4-8(2)6-9(3)5-7;2*1-2(3)4;2*2-1(3,4)8(5,6)7;1-2;/h4-22H,1-3H3;2*8-22H,1-7H3;5-17H,1-4H3;4-6H,1-3H3;2*1H3,(H,3,4);2*(H,5,6,7);1H3;/q;2*+1;;;;;;;;/p-2/i;;;;;;;;;1D;.

What are the key properties of acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene?

acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene has a molecular weight of 2705.13 g/mol, XLogP of 29.81, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;bis([3,5-bis(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium);copper;deuterio(fluoro)methane;1-iodo-3,5-bis(2-phenylpropan-2-yl)benzene;bis(trifluoromethanesulfonate);1,3,5-trimethylbenzene is sourced from PubChem (CID 159315229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).