17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C55H52N4O — CID 170932888

IUPAC17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1cc(Oc2cc3c(cc2C)C(C)(C)c2cccc4c5cccnc5n-3c24)cc(C2=N[C@](C)(C(c3ccccc3)c3ccccc3)C(C)(C)N2c2c(C)cccc2C)c1
InChIInChI=1S/C55H52N4O/c1-34-29-40(32-41(30-34)60-47-33-46-45(31-37(47)4)53(5,6)44-27-17-25-42-43-26-18-28-56-52(43)58(46)50(42)44)51-57-55(9,54(7,8)59(51)49-35(2)19-16-20-36(49)3)48(38-21-12-10-13-22-38)39-23-14-11-15-24-39/h10-33,48H,1-9H3/t55-/m1/s1
InChIKeyRHXYXXCJSJQUSQ-KZRJWCEASA-N
MW785.05 g/mol
LogP13.48
Rot. Bonds7

About 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 170932888) has the molecular formula C55H52N4O and a molecular weight of 785.05 g/mol. Its IUPAC name is 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID170932888
Molecular FormulaC55H52N4O
Molecular Weight785.05 g/mol
Exact Mass784.41
IUPAC Name17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1cc(Oc2cc3c(cc2C)C(C)(C)c2cccc4c5cccnc5n-3c24)cc(C2=N[C@](C)(C(c3ccccc3)c3ccccc3)C(C)(C)N2c2c(C)cccc2C)c1
InChIInChI=1S/C55H52N4O/c1-34-29-40(32-41(30-34)60-47-33-46-45(31-37(47)4)53(5,6)44-27-17-25-42-43-26-18-28-56-52(43)58(46)50(42)44)51-57-55(9,54(7,8)59(51)49-35(2)19-16-20-36(49)3)48(38-21-12-10-13-22-38)39-23-14-11-15-24-39/h10-33,48H,1-9H3/t55-/m1/s1
InChIKeyRHXYXXCJSJQUSQ-KZRJWCEASA-N
XLogP13.48
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]indeno[1,2-d][1,3]oxazole
CID 170934347
9-[3-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6-methylpyrido[2,3-b]indole;platinum(2+)
CID 170933264
17-[3-[(3aS,8bR)-3-[2,6-di(propan-2-yl)phenyl]-3a,6,7,8b-tetramethyl-4H-indeno[1,2-d]imidazol-2-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170935140
9-[9-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylbenzene-2-id-1-yl]-6-methyl-1H-carbazol-1-id-2-yl]-6-methylpyrido[2,3-b]indole;platinum(2+)
CID 170934702
17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170933859
7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 170935919
(4R)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170935937
(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
CID 170932465
CID 170935870
CID 170935870
4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170935846
10-tert-butyl-17-[3-tert-butyl-5-[(5R)-5-tert-butyl-3-cyclohexyl-5-(trideuteriomethyl)-4H-imidazol-2-yl]phenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170934387

Frequently Asked Questions

What is the IUPAC name of 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 170932888) is 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1cc(Oc2cc3c(cc2C)C(C)(C)c2cccc4c5cccnc5n-3c24)cc(C2=N[C@](C)(C(c3ccccc3)c3ccccc3)C(C)(C)N2c2c(C)cccc2C)c1.
What is the InChIKey of 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is RHXYXXCJSJQUSQ-KZRJWCEASA-N. The full InChI is InChI=1S/C55H52N4O/c1-34-29-40(32-41(30-34)60-47-33-46-45(31-37(47)4)53(5,6)44-27-17-25-42-43-26-18-28-56-52(43)58(46)50(42)44)51-57-55(9,54(7,8)59(51)49-35(2)19-16-20-36(49)3)48(38-21-12-10-13-22-38)39-23-14-11-15-24-39/h10-33,48H,1-9H3/t55-/m1/s1.
What are the key properties of 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 785.05 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 170932888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).