1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole

C107H108N10O5 — CID 134961463

IUPAC1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole
SMILESC/C=C/CCCOc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc5cc(-c6ccc(OCc7ccc8c(c7)Oc7cc(COc9ccc(-c%10ccc%11c(c%10)nc(-c%10cccc(-c%12nc%13cc(-c%14ccc(OCCC/C=C/C)cc%14)ccc%13n%12CCCC)n%10)n%11CCCC)cc9)ccc7C8(C)C)cc6)ccc5n4CCCC)n2)n3CCCC)cc1
InChIInChI=1S/C107H108N10O5/c1-9-15-21-23-63-118-83-45-33-75(34-46-83)79-41-55-97-93(67-79)110-103(114(97)59-17-11-3)89-27-25-29-91(108-89)105-112-95-69-81(43-57-99(95)116(105)61-19-13-5)77-37-49-85(50-38-77)120-71-73-31-53-87-101(65-73)122-102-66-74(32-54-88(102)107(87,7)8)72-121-86-51-39-78(40-52-86)82-44-58-100-96(70-82)113-106(117(100)62-20-14-6)92-30-26-28-90(109-92)104-111-94-68-80(42-56-98(94)115(104)60-18-12-4)76-35-47-84(48-36-76)119-64-24-22-16-10-2/h9-10,15-16,25-58,65-70H,11-14,17-24,59-64,71-72H2,1-8H3/b15-9+,16-10+
InChIKeyDCQQHBNYLKVLRY-KAVGSWPWSA-N
MW1614.11 g/mol
LogP27.47
Rot. Bonds36

About 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole

1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole (PubChem CID 134961463) has the molecular formula C107H108N10O5 and a molecular weight of 1614.11 g/mol. Its IUPAC name is 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole
PubChem CID134961463
Molecular FormulaC107H108N10O5
Molecular Weight1614.11 g/mol
Exact Mass1612.85
IUPAC Name1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole
SMILESC/C=C/CCCOc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc5cc(-c6ccc(OCc7ccc8c(c7)Oc7cc(COc9ccc(-c%10ccc%11c(c%10)nc(-c%10cccc(-c%12nc%13cc(-c%14ccc(OCCC/C=C/C)cc%14)ccc%13n%12CCCC)n%10)n%11CCCC)cc9)ccc7C8(C)C)cc6)ccc5n4CCCC)n2)n3CCCC)cc1
InChIInChI=1S/C107H108N10O5/c1-9-15-21-23-63-118-83-45-33-75(34-46-83)79-41-55-97-93(67-79)110-103(114(97)59-17-11-3)89-27-25-29-91(108-89)105-112-95-69-81(43-57-99(95)116(105)61-19-13-5)77-37-49-85(50-38-77)120-71-73-31-53-87-101(65-73)122-102-66-74(32-54-88(102)107(87,7)8)72-121-86-51-39-78(40-52-86)82-44-58-100-96(70-82)113-106(117(100)62-20-14-6)92-30-26-28-90(109-92)104-111-94-68-80(42-56-98(94)115(104)60-18-12-4)76-35-47-84(48-36-76)119-64-24-22-16-10-2/h9-10,15-16,25-58,65-70H,11-14,17-24,59-64,71-72H2,1-8H3/b15-9+,16-10+
InChIKeyDCQQHBNYLKVLRY-KAVGSWPWSA-N
XLogP27.47
TPSA143.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.11
LogP ≤ 527.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole with MolForge

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Related Compounds

2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
CID 15291583
2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-[(E)-4-[2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
CID 44319418
[1-[[3-Methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-yl]methanamine
CID 44315371
7-(4-Tert-butylphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-7-(trifluoromethyl)quinoline;7-(4-phenoxyphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;7-(4-propan-2-yloxyphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine
CID 157082291
2-(2-Methoxyphenyl)-5-phenyl-1-[4-(10-phenylanthracen-9-yl)phenyl]benzo[e]benzimidazole;2-(4-phenoxyphenyl)-5-phenyl-1-[4-(10-phenylanthracen-9-yl)phenyl]benzo[e]benzimidazole;2-phenyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzo[e]benzimidazole;5-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]-2-(trifluoromethyl)benzo[e]benzimidazole
CID 158295250
6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole
CID 170002955
5,18-Bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
CID 44127321
5,18-Bis(4-methoxy-2,6-dimethylphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
CID 44127520
86,88,95,97-Tetrabutyl-25,28,31,34,37,65,68,71,74,77-decaoxa-7,15,47,55,86,87,88,95,96,97-decazapentadecacyclo[76.2.2.221,24.238,41.261,64.12,6.15,8.19,13.114,17.116,20.142,46.145,48.149,53.154,57.156,60]octanonaconta-1(80),2(98),3,5,7,9(96),10,12,14,16,18,20(94),21(93),22,24(92),38(91),39,41(90),42(89),43,45,47,49,51,53(87),54,56,58,60(85),61,63,78,81,83-tetratriacontaene
CID 134961464
5,18-Bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
CID 139190140
2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole
CID 160947129
1-[[4-(4-Methoxyphenyl)phenyl]methyl]-4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole
CID 24804923

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole?
The IUPAC name of 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole (CID 134961463) is 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole?
The canonical SMILES for 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole is C/C=C/CCCOc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc5cc(-c6ccc(OCc7ccc8c(c7)Oc7cc(COc9ccc(-c%10ccc%11c(c%10)nc(-c%10cccc(-c%12nc%13cc(-c%14ccc(OCCC/C=C/C)cc%14)ccc%13n%12CCCC)n%10)n%11CCCC)cc9)ccc7C8(C)C)cc6)ccc5n4CCCC)n2)n3CCCC)cc1.
What is the InChIKey of 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole?
The InChIKey is DCQQHBNYLKVLRY-KAVGSWPWSA-N. The full InChI is InChI=1S/C107H108N10O5/c1-9-15-21-23-63-118-83-45-33-75(34-46-83)79-41-55-97-93(67-79)110-103(114(97)59-17-11-3)89-27-25-29-91(108-89)105-112-95-69-81(43-57-99(95)116(105)61-19-13-5)77-37-49-85(50-38-77)120-71-73-31-53-87-101(65-73)122-102-66-74(32-54-88(102)107(87,7)8)72-121-86-51-39-78(40-52-86)82-44-58-100-96(70-82)113-106(117(100)62-20-14-6)92-30-26-28-90(109-92)104-111-94-68-80(42-56-98(94)115(104)60-18-12-4)76-35-47-84(48-36-76)119-64-24-22-16-10-2/h9-10,15-16,25-58,65-70H,11-14,17-24,59-64,71-72H2,1-8H3/b15-9+,16-10+.
What are the key properties of 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole?
1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole has a molecular weight of 1614.11 g/mol, XLogP of 27.47, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[6-[1-butyl-5-[4-[[6-[[4-[1-butyl-2-[6-[1-butyl-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]phenoxy]methyl]-9,9-dimethylxanthen-3-yl]methoxy]phenyl]benzimidazol-2-yl]-2-pyridinyl]-5-[4-[(E)-hex-4-enoxy]phenyl]benzimidazole is sourced from PubChem (CID 134961463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).