5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine

C72H62N6 — CID 101219726

IUPAC5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=c1cnc3c(ccc4cc(cnc43)=c3ccccc3=C=C=C=C=c3ccccc3=c3cnc4c(ccc5cc=2cnc54)c3)c1
InChIInChI=1S/C72H62N6/c1-5-9-37-77(38-10-6-2)63-33-35-67-53(45-63)25-15-16-26-54-46-64(78(39-11-7-3)40-12-8-4)34-36-68(54)62-44-58-32-30-56-42-60(48-74-70(56)72(58)76-50-62)66-28-20-18-24-52(66)22-14-13-21-51-23-17-19-27-65(51)59-41-55-29-31-57-43-61(67)49-75-71(57)69(55)73-47-59/h17-20,23-24,27-36,41-50H,5-12,37-40H2,1-4H3
InChIKeyPWEJDBBPYJISJW-UHFFFAOYSA-N
MW1011.33 g/mol
LogP12.80
Rot. Bonds14

About 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine

5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine (PubChem CID 101219726) has the molecular formula C72H62N6 and a molecular weight of 1011.33 g/mol. Its IUPAC name is 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine.

Molecular Properties

Compound Name5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine
PubChem CID101219726
Molecular FormulaC72H62N6
Molecular Weight1011.33 g/mol
Exact Mass1010.50
IUPAC Name5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=c1cnc3c(ccc4cc(cnc43)=c3ccccc3=C=C=C=C=c3ccccc3=c3cnc4c(ccc5cc=2cnc54)c3)c1
InChIInChI=1S/C72H62N6/c1-5-9-37-77(38-10-6-2)63-33-35-67-53(45-63)25-15-16-26-54-46-64(78(39-11-7-3)40-12-8-4)34-36-68(54)62-44-58-32-30-56-42-60(48-74-70(56)72(58)76-50-62)66-28-20-18-24-52(66)22-14-13-21-51-23-17-19-27-65(51)59-41-55-29-31-57-43-61(67)49-75-71(57)69(55)73-47-59/h17-20,23-24,27-36,41-50H,5-12,37-40H2,1-4H3
InChIKeyPWEJDBBPYJISJW-UHFFFAOYSA-N
XLogP12.80
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.33
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine with MolForge

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Related Compounds

iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)-1-methylidenepyridin-1-ium-2-ide);(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium
CID 136153596
(2Z,4E)-N-methyl-4-[(Z)-(2-methyl-5-methylidene-4-pyridinylidene)methyl]-N-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 142584174
8,15-Dimethyl-31,34-diaza-8,15-diazonianonacyclo[20.8.4.22,5.218,21.16,10.113,17.09,14.025,33.028,32]tetraconta-1,3,5,7,9(14),10(38),11,13(37),15,17,19,21,23,25,27,29,31,33,35,39-icosaene
CID 153310627
2-Cyclohexa-2,4-dien-1-ylidene-1-methylidenepyridin-1-ium;ethane;iridium(3+);bis(1-methylidene-2-phenylpyridin-1-ium-2-ide)
CID 160776375
(2Z,4E)-4-ethyl-N-[(3Z,5Z)-5-ethyl-2-ethylidenehepta-3,5-dienyl]-2-[[3-methyl-2-[(E)-1-methyliminobut-2-en-2-yl]-2H-pyrimidin-4-yl]methyl]hexa-2,4-dien-1-imine
CID 166834005
20,27,48,55-Tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene
CID 101219725
6-N,6-N,21-N,21-N,34-N,34-N,49-N,49-N-octabutylheptacyclo[52.2.2.226,29.04,9.018,23.032,37.046,51]hexaconta-1,2,3,5,7,9,10,11,12,13,14,15,16,17,19,21,23,24,25,27,29,30,31,33,35,37,38,39,40,41,42,43,44,45,47,49,51,52,53,55,57,59-dotetracontaene-6,21,34,49-tetramine
CID 101252459

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine?
The IUPAC name of 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine (CID 101219726) is 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine.
What is the SMILES notation for 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine?
The canonical SMILES for 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine is CCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=c1cnc3c(ccc4cc(cnc43)=c3ccccc3=C=C=C=C=c3ccccc3=c3cnc4c(ccc5cc=2cnc54)c3)c1.
What is the InChIKey of 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine?
The InChIKey is PWEJDBBPYJISJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N6/c1-5-9-37-77(38-10-6-2)63-33-35-67-53(45-63)25-15-16-26-54-46-64(78(39-11-7-3)40-12-8-4)34-36-68(54)62-44-58-32-30-56-42-60(48-74-70(56)72(58)76-50-62)66-28-20-18-24-52(66)22-14-13-21-51-23-17-19-27-65(51)59-41-55-29-31-57-43-61(67)49-75-71(57)69(55)73-47-59/h17-20,23-24,27-36,41-50H,5-12,37-40H2,1-4H3.
What are the key properties of 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine?
5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine has a molecular weight of 1011.33 g/mol, XLogP of 12.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,14-N,14-N-tetrabutyl-20,27,48,55-tetrazaundecacyclo[51.3.1.118,22.125,29.146,50.02,7.012,17.021,26.030,35.040,45.049,54]hexaconta-1,3,5,7,8,9,10,11,13,15,17,19,21(26),22(60),23,25(59),27,29,31,33,35,36,37,38,39,41,43,45,47,49(54),50(58),51,53(57),55-tetratriacontaene-5,14-diamine is sourced from PubChem (CID 101219726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).