6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole

C46H58N4O — CID 170933562

IUPAC6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole
SMILESCc1cc(Oc2cc(C3=N[C@](C)(C(C)(C)C)C(C)(C)N3C3CCCCC3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1
InChIInChI=1S/C46H58N4O/c1-29-23-34(49-39-21-20-32(43(4,5)6)26-38(39)36-19-16-22-47-41(36)49)27-35(24-29)51-40-28-37(30(2)25-31(40)3)42-48-46(12,44(7,8)9)45(10,11)50(42)33-17-14-13-15-18-33/h16,19-28,33H,13-15,17-18H2,1-12H3/t46-/m1/s1
InChIKeyCEODICAJPKARPR-YACUFSJGSA-N
MW683.00 g/mol
LogP12.17
Rot. Bonds5

About 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole

6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole (PubChem CID 170933562) has the molecular formula C46H58N4O and a molecular weight of 683.00 g/mol. Its IUPAC name is 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole
PubChem CID170933562
Molecular FormulaC46H58N4O
Molecular Weight683.00 g/mol
Exact Mass682.46
IUPAC Name6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole
SMILESCc1cc(Oc2cc(C3=N[C@](C)(C(C)(C)C)C(C)(C)N3C3CCCCC3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1
InChIInChI=1S/C46H58N4O/c1-29-23-34(49-39-21-20-32(43(4,5)6)26-38(39)36-19-16-22-47-41(36)49)27-35(24-29)51-40-28-37(30(2)25-31(40)3)42-48-46(12,44(7,8)9)45(10,11)50(42)33-17-14-13-15-18-33/h16,19-28,33H,13-15,17-18H2,1-12H3/t46-/m1/s1
InChIKeyCEODICAJPKARPR-YACUFSJGSA-N
XLogP12.17
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-9-[3-[3-tert-butyl-5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]phenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170932781
(3aR,8bS)-5-tert-butyl-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
CID 170934814
(3aS,8bR)-2-[3-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole
CID 170935278
(4R)-2-[5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4-cyclopentyl-4,5-dihydro-1,3-oxazole
CID 170932697
6-tert-butyl-9-[9-[3-[(4R)-4-tert-butyl-1-cyclohexyl-4,5-dihydroimidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]pyrido[2,3-b]indole
CID 170935838
(3aR,11bS)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]phenyl]-3a,11b-dimethylphenanthro[9,10-d][1,3]oxazole
CID 170932397
(2S,6R)-4-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-2,6-dimethyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),4,10,12-tetraene;platinum(2+)
CID 170932547
(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 170935165
9-[9-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]-6-tert-butylpyrido[2,3-b]indole
CID 170935744
(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
(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
(3aR,6aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935023

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole?
The IUPAC name of 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole (CID 170933562) is 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole?
The canonical SMILES for 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole is Cc1cc(Oc2cc(C3=N[C@](C)(C(C)(C)C)C(C)(C)N3C3CCCCC3)c(C)cc2C)cc(-n2c3ccc(C(C)(C)C)cc3c3cccnc32)c1.
What is the InChIKey of 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole?
The InChIKey is CEODICAJPKARPR-YACUFSJGSA-N. The full InChI is InChI=1S/C46H58N4O/c1-29-23-34(49-39-21-20-32(43(4,5)6)26-38(39)36-19-16-22-47-41(36)49)27-35(24-29)51-40-28-37(30(2)25-31(40)3)42-48-46(12,44(7,8)9)45(10,11)50(42)33-17-14-13-15-18-33/h16,19-28,33H,13-15,17-18H2,1-12H3/t46-/m1/s1.
What are the key properties of 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole?
6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole has a molecular weight of 683.00 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 170933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).