2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol

C56H44N4O2 — CID 164734249

IUPAC2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4ccc5c(c4)c4nccc6oc7ccc8c9cc(C(C)(C)C)ccc9n5c8c7c64)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C56H44N4O2/c1-55(2,3)34-20-24-42(39(30-34)32-13-8-7-9-14-32)60-45-17-12-16-36(51(45)58-54(60)38-15-10-11-18-46(38)61)33-19-23-44-41(29-33)52-49-48(27-28-57-52)62-47-26-22-37-40-31-35(56(4,5)6)21-25-43(40)59(44)53(37)50(47)49/h7-31,61H,1-6H3
InChIKeyQCEMACLIPBTCNV-UHFFFAOYSA-N
MW804.99 g/mol
LogP14.77
Rot. Bonds4

About 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol

2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 164734249) has the molecular formula C56H44N4O2 and a molecular weight of 804.99 g/mol. Its IUPAC name is 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
PubChem CID164734249
Molecular FormulaC56H44N4O2
Molecular Weight804.99 g/mol
Exact Mass804.35
IUPAC Name2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4ccc5c(c4)c4nccc6oc7ccc8c9cc(C(C)(C)C)ccc9n5c8c7c64)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C56H44N4O2/c1-55(2,3)34-20-24-42(39(30-34)32-13-8-7-9-14-32)60-45-17-12-16-36(51(45)58-54(60)38-15-10-11-18-46(38)61)33-19-23-44-41(29-33)52-49-48(27-28-57-52)62-47-26-22-37-40-31-35(56(4,5)6)21-25-43(40)59(44)53(37)50(47)49/h7-31,61H,1-6H3
InChIKeyQCEMACLIPBTCNV-UHFFFAOYSA-N
XLogP14.77
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol with MolForge

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Related Compounds

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(9-phenylpyrido[3,4-b]indol-1-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783255
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol
CID 177120018
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 162783177
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[6-[3-[1-(4-tert-butyl-2-phenylphenyl)-2-(2-hydroxyphenyl)benzimidazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-yl]phenol
CID 176622942
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 162783080
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713454
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479027
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783113
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 163891483
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 164734249) is 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4ccc5c(c4)c4nccc6oc7ccc8c9cc(C(C)(C)C)ccc9n5c8c7c64)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is QCEMACLIPBTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4O2/c1-55(2,3)34-20-24-42(39(30-34)32-13-8-7-9-14-32)60-45-17-12-16-36(51(45)58-54(60)38-15-10-11-18-46(38)61)33-19-23-44-41(29-33)52-49-48(27-28-57-52)62-47-26-22-37-40-31-35(56(4,5)6)21-25-43(40)59(44)53(37)50(47)49/h7-31,61H,1-6H3.
What are the key properties of 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?
2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 804.99 g/mol, XLogP of 14.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 164734249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).