69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne

C88H64 — CID 101355531

IUPAC69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
SMILESCCCCc1c2cccc3c2cc2c(cccc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#C3
InChIInChI=1S/C88H64/c1-5-9-45-69-73-49-21-37-61-29-13-15-31-63-39-23-51-75-70(46-10-6-2)77-53-25-41-65(85(77)58-83(63)75)33-17-19-35-67-43-27-55-79-72(48-12-8-4)80-56-28-44-68(88(80)60-87(67)79)36-20-18-34-66-42-26-54-78-71(47-11-7-3)76-52-24-40-64(84(76)59-86(66)78)32-16-14-30-62-38-22-50-74(69)82(62)57-81(61)73/h21-28,37-44,49-60H,5-12,45-48H2,1-4H3
InChIKeyGYPLAPJKSDRTPR-UHFFFAOYSA-N
MW1121.48 g/mol
LogP20.21
Rot. Bonds12

About 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne

69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne (PubChem CID 101355531) has the molecular formula C88H64 and a molecular weight of 1121.48 g/mol. Its IUPAC name is 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne.

Molecular Properties

Compound Name69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
PubChem CID101355531
Molecular FormulaC88H64
Molecular Weight1121.48 g/mol
Exact Mass1120.50
IUPAC Name69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
SMILESCCCCc1c2cccc3c2cc2c(cccc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#C3
InChIInChI=1S/C88H64/c1-5-9-45-69-73-49-21-37-61-29-13-15-31-63-39-23-51-75-70(46-10-6-2)77-53-25-41-65(85(77)58-83(63)75)33-17-19-35-67-43-27-55-79-72(48-12-8-4)80-56-28-44-68(88(80)60-87(67)79)36-20-18-34-66-42-26-54-78-71(47-11-7-3)76-52-24-40-64(84(76)59-86(66)78)32-16-14-30-62-38-22-50-74(69)82(62)57-81(61)73/h21-28,37-44,49-60H,5-12,45-48H2,1-4H3
InChIKeyGYPLAPJKSDRTPR-UHFFFAOYSA-N
XLogP20.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.48
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne with MolForge

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Related Compounds

1,2,3,4,6,11-hexabutyltetracene
CID 102079773
9,10-dibutylanthracene
CID 605822
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
9-butyl-10-methylanthracene
CID 22754688
CID 102306152
CID 102306152
1,2,3-tributyl-5-methyl-4-propylnaphthalene
CID 139700890
63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
CID 102299438
33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
CID 122220877
9-butylacridine
CID 606127
9-bromo-10-hexylanthracene
CID 141284839
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
10-octylanthracen-9-amine
CID 87887624

Frequently Asked Questions

What is the IUPAC name of 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne?
The IUPAC name of 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne (CID 101355531) is 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne.
What is the SMILES notation for 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne?
The canonical SMILES for 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne is CCCCc1c2cccc3c2cc2c(cccc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#Cc1cccc2c(CCCC)c4cccc(c4cc12)C#CC#C3.
What is the InChIKey of 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne?
The InChIKey is GYPLAPJKSDRTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64/c1-5-9-45-69-73-49-21-37-61-29-13-15-31-63-39-23-51-75-70(46-10-6-2)77-53-25-41-65(85(77)58-83(63)75)33-17-19-35-67-43-27-55-79-72(48-12-8-4)80-56-28-44-68(88(80)60-87(67)79)36-20-18-34-66-42-26-54-78-71(47-11-7-3)76-52-24-40-64(84(76)59-86(66)78)32-16-14-30-62-38-22-50-74(69)82(62)57-81(61)73/h21-28,37-44,49-60H,5-12,45-48H2,1-4H3.
What are the key properties of 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne?
69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne has a molecular weight of 1121.48 g/mol, XLogP of 20.21, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne is sourced from PubChem (CID 101355531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).