2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol

C64H70FN5OSi — CID 177295032

IUPAC2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol
SMILESCC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)nc4cc(F)c6ccccc6n45)cc(C(C)(C)C)c3)cc3ccccc3c21
InChIInChI=1S/C64H70FN5OSi/c1-36(2)46-33-43(72(14,15)16)34-47(37(3)4)57(46)70-58-44-22-18-17-21-38(44)30-48(56(58)68-61(70)49-31-42(63(8,9)10)32-50(59(49)71)64(11,12)13)39-27-40(29-41(28-39)62(5,6)7)52-25-26-54-60(66-52)67-55-35-51(65)45-23-19-20-24-53(45)69(54)55/h17-37,71H,1-16H3
InChIKeyYMQWNNBSVCJBQH-UHFFFAOYSA-N
MW972.38 g/mol
LogP17.06
Rot. Bonds7

About 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol (PubChem CID 177295032) has the molecular formula C64H70FN5OSi and a molecular weight of 972.38 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol
PubChem CID177295032
Molecular FormulaC64H70FN5OSi
Molecular Weight972.38 g/mol
Exact Mass971.53
IUPAC Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol
SMILESCC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)nc4cc(F)c6ccccc6n45)cc(C(C)(C)C)c3)cc3ccccc3c21
InChIInChI=1S/C64H70FN5OSi/c1-36(2)46-33-43(72(14,15)16)34-47(37(3)4)57(46)70-58-44-22-18-17-21-38(44)30-48(56(58)68-61(70)49-31-42(63(8,9)10)32-50(59(49)71)64(11,12)13)39-27-40(29-41(28-39)62(5,6)7)52-25-26-54-60(66-52)67-55-35-51(65)45-23-19-20-24-53(45)69(54)55/h17-37,71H,1-16H3
InChIKeyYMQWNNBSVCJBQH-UHFFFAOYSA-N
XLogP17.06
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.38
LogP ≤ 517.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol
CID 177294903
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzo[e]benzimidazol-2-yl]phenol
CID 167332585
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140831980
2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-7-[3-phenyl-5-(5-trimethylsilyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864969
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140832677
2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140831966
2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol
CID 177294196
2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 139269892
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2-methylpropyl)-2-pyridinyl]phenyl]-1-methyl-6-trimethylsilylbenzimidazol-2-yl]phenol
CID 140931911
2,4-ditert-butyl-6-[7-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylphenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864503
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 169309290
2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 177294072

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol (CID 177295032) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol is CC(C)c1cc([Si](C)(C)C)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc5c(n4)nc4cc(F)c6ccccc6n45)cc(C(C)(C)C)c3)cc3ccccc3c21.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol?
The InChIKey is YMQWNNBSVCJBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70FN5OSi/c1-36(2)46-33-43(72(14,15)16)34-47(37(3)4)57(46)70-58-44-22-18-17-21-38(44)30-48(56(58)68-61(70)49-31-42(63(8,9)10)32-50(59(49)71)64(11,12)13)39-27-40(29-41(28-39)62(5,6)7)52-25-26-54-60(66-52)67-55-35-51(65)45-23-19-20-24-53(45)69(54)55/h17-37,71H,1-16H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol has a molecular weight of 972.38 g/mol, XLogP of 17.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(8-fluoro-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaen-14-yl)phenyl]-1-[2,6-di(propan-2-yl)-4-trimethylsilylphenyl]benzo[e]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177295032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).