2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol

C58H49F3N4O — CID 177073349

IUPAC2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(C)c5c(c4)c4ncc(C(F)(F)F)c6ccc7c8ccccc8n5c7c64)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C58H49F3N4O/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48/h10-30,66H,1-9H3
InChIKeyGTNSPJZTDYLAMI-UHFFFAOYSA-N
MW875.05 g/mol
LogP15.97
Rot. Bonds4

About 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol (PubChem CID 177073349) has the molecular formula C58H49F3N4O and a molecular weight of 875.05 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol
PubChem CID177073349
Molecular FormulaC58H49F3N4O
Molecular Weight875.05 g/mol
Exact Mass874.39
IUPAC Name2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(C)c5c(c4)c4ncc(C(F)(F)F)c6ccc7c8ccccc8n5c7c64)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C58H49F3N4O/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48/h10-30,66H,1-9H3
InChIKeyGTNSPJZTDYLAMI-UHFFFAOYSA-N
XLogP15.97
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenol
CID 168287758
2,6-Difluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168269366
2-Methyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168274980
2-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168275450
2,6-Dimethyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168280997
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168281720
2-Hydroxy-5-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 168282182
3-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168295195
2,6-Dimethyl-4-(3-quinolin-6-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 117769677
2-Fluoro-5-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168278577
2-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168284340
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]-2-(trifluoromethyl)phenol
CID 168288168

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol (CID 177073349) is 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol is Cc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(C)c5c(c4)c4ncc(C(F)(F)F)c6ccc7c8ccccc8n5c7c64)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol?
The InChIKey is GTNSPJZTDYLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49F3N4O/c1-31-24-32(2)51(41(25-31)34-16-11-10-12-17-34)65-47-21-15-19-37(49(47)63-55(65)43-28-36(56(4,5)6)29-44(54(43)66)57(7,8)9)35-26-33(3)52-42(27-35)50-48-40(45(30-62-50)58(59,60)61)23-22-39-38-18-13-14-20-46(38)64(52)53(39)48/h10-30,66H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol has a molecular weight of 875.05 g/mol, XLogP of 15.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-(2,4-dimethyl-6-phenylphenyl)-4-[3-methyl-11-(trifluoromethyl)-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaen-5-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177073349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).