3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium

C46H39N2S+ — CID 176814707

IUPAC3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2[nH]c3ccccc3[n+]2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc4ccc5ccccc5c4cc3c12
InChIInChI=1S/C46H38N2S/c1-27(2)36-23-33(30-13-7-6-8-14-30)24-37(28(3)4)44(36)48-41-18-12-11-17-40(41)47-46(48)35-22-19-29(5)43-39-26-38-32(25-42(39)49-45(35)43)21-20-31-15-9-10-16-34(31)38/h6-28H,1-5H3/p+1/i5D3
InChIKeyQGCUOZMEXUYCDC-VPYROQPTSA-O
MW654.92 g/mol
LogP13.01
Rot. Bonds6

About 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium

3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium (PubChem CID 176814707) has the molecular formula C46H39N2S+ and a molecular weight of 654.92 g/mol. Its IUPAC name is 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium
PubChem CID176814707
Molecular FormulaC46H39N2S+
Molecular Weight654.92 g/mol
Exact Mass654.30
IUPAC Name3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2[nH]c3ccccc3[n+]2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc4ccc5ccccc5c4cc3c12
InChIInChI=1S/C46H38N2S/c1-27(2)36-23-33(30-13-7-6-8-14-30)24-37(28(3)4)44(36)48-41-18-12-11-17-40(41)47-46(48)35-22-19-29(5)43-39-26-38-32(25-42(39)49-45(35)43)21-20-31-15-9-10-16-34(31)38/h6-28H,1-5H3/p+1/i5D3
InChIKeyQGCUOZMEXUYCDC-VPYROQPTSA-O
XLogP13.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]-1H-benzimidazol-3-ium
CID 176814896
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
8-[4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-2,5-bis(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 156668544
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848577
N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
CID 176821444
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
[18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane
CID 174080412
N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 176820527
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium (CID 176814707) is 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium is [2H]C([2H])([2H])c1ccc(-c2[nH]c3ccccc3[n+]2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc4ccc5ccccc5c4cc3c12.
What is the InChIKey of 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium?
The InChIKey is QGCUOZMEXUYCDC-VPYROQPTSA-O. The full InChI is InChI=1S/C46H38N2S/c1-27(2)36-23-33(30-13-7-6-8-14-30)24-37(28(3)4)44(36)48-41-18-12-11-17-40(41)47-46(48)35-22-19-29(5)43-39-26-38-32(25-42(39)49-45(35)43)21-20-31-15-9-10-16-34(31)38/h6-28H,1-5H3/p+1/i5D3.
What are the key properties of 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium?
3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium has a molecular weight of 654.92 g/mol, XLogP of 13.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 176814707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).