About benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)
benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) (PubChem CID 139148488) has the molecular formula C76H58F6N2O2
and a molecular weight of 1145.30 g/mol. Its IUPAC name is benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate).
Molecular Properties
| Compound Name | benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) |
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| PubChem CID | 139148488 |
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| Molecular Formula | C76H58F6N2O2 |
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| Molecular Weight | 1145.30 g/mol |
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| Exact Mass | 1144.44 |
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| IUPAC Name | benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) |
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| SMILES | Cc1cc(C)c(-c2c3ccccc3[n+](-c3ccccc3-c3cc(C(F)(F)F)ccc3[O-])c3ccccc23)c(C)c1.Cc1cc(C)c(-c2c3ccccc3[n+](-c3ccccc3-c3cc(C(F)(F)F)ccc3[O-])c3ccccc23)c(C)c1.c1ccccc1 |
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| InChI | InChI=1S/2C35H26F3NO.C6H6/c2*1-21-18-22(2)33(23(3)19-21)34-26-11-5-8-14-30(26)39(31-15-9-6-12-27(31)34)29-13-7-4-10-25(29)28-20-24(35(36,37)38)16-17-32(28)40;1-2-4-6-5-3-1/h2*4-20H,1-3H3;1-6H |
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| InChIKey | VQAATRUGUMOLMX-UHFFFAOYSA-N |
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| XLogP | 18.93 |
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| TPSA | 53.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 86 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1145.30 |
| LogP ≤ 5 | 18.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)?
The IUPAC name of benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) (CID 139148488) is benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate).
What is the SMILES notation for benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)?
The canonical SMILES for benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) is Cc1cc(C)c(-c2c3ccccc3[n+](-c3ccccc3-c3cc(C(F)(F)F)ccc3[O-])c3ccccc23)c(C)c1.Cc1cc(C)c(-c2c3ccccc3[n+](-c3ccccc3-c3cc(C(F)(F)F)ccc3[O-])c3ccccc23)c(C)c1.c1ccccc1.
What is the InChIKey of benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)?
The InChIKey is VQAATRUGUMOLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H26F3NO.C6H6/c2*1-21-18-22(2)33(23(3)19-21)34-26-11-5-8-14-30(26)39(31-15-9-6-12-27(31)34)29-13-7-4-10-25(29)28-20-24(35(36,37)38)16-17-32(28)40;1-2-4-6-5-3-1/h2*4-20H,1-3H3;1-6H.
What are the key properties of benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)?
benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) has a molecular weight of 1145.30 g/mol, XLogP of 18.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate) is sourced from PubChem (CID 139148488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).