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

C92H92N4 — CID 101252459

IUPAC6-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
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=c1ccc(N(CCCC)CCCC)cc1=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=2
InChIInChI=1S/C92H92N4/c1-9-17-65-93(66-18-10-2)89-61-57-81-37-33-29-25-26-30-34-38-82-58-62-91(95(69-21-13-5)70-22-14-6)75-87(82)55-51-79-45-47-80(48-46-79)52-56-88-76-92(96(71-23-15-7)72-24-16-8)64-60-84(88)40-36-32-28-27-31-35-39-83-59-63-90(94(67-19-11-3)68-20-12-4)74-86(83)54-50-78-43-41-77(42-44-78)49-53-85(81)73-89/h41-48,57-64,73-76H,9-24,65-72H2,1-8H3
InChIKeyIJARHASLPVPFNK-UHFFFAOYSA-N
MW1253.78 g/mol
LogP11.58
Rot. Bonds28

About 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

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 (PubChem CID 101252459) has the molecular formula C92H92N4 and a molecular weight of 1253.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID101252459
Molecular FormulaC92H92N4
Molecular Weight1253.78 g/mol
Exact Mass1252.73
IUPAC Name6-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
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=c1ccc(N(CCCC)CCCC)cc1=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=2
InChIInChI=1S/C92H92N4/c1-9-17-65-93(66-18-10-2)89-61-57-81-37-33-29-25-26-30-34-38-82-58-62-91(95(69-21-13-5)70-22-14-6)75-87(82)55-51-79-45-47-80(48-46-79)52-56-88-76-92(96(71-23-15-7)72-24-16-8)64-60-84(88)40-36-32-28-27-31-35-39-83-59-63-90(94(67-19-11-3)68-20-12-4)74-86(83)54-50-78-43-41-77(42-44-78)49-53-85(81)73-89/h41-48,57-64,73-76H,9-24,65-72H2,1-8H3
InChIKeyIJARHASLPVPFNK-UHFFFAOYSA-N
XLogP11.58
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.78
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

7-N,7-N,20-N,20-N-tetrabutyltetracyclo[24.2.2.04,9.018,23]triaconta-1,2,3,5,7,9,10,11,12,13,14,15,16,17,19,21,23,24,25,27,29-henicosaene-7,20-diamine
CID 11239022
8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine
CID 15400415
n2,n2,n7,n7,n10,n10,n15,n15-Octamethyltetraphenylene-2,7,10,15-tetraamine
CID 129892403
tetrakis(N,N-dimethyl-2-phenylethanamine);zirconium(4+)
CID 21399660
4-N-cyclohexa-1,5-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-4-N-[(3E,5E)-hepta-1,3,5-trien-3-yl]-1-N-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine
CID 59523991
4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine
CID 59523996
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-(4-methylcyclohexa-1,3-dien-1-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
CID 71188891
4-N-cyclohexa-1,5-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-4-N-hepta-1,3,5-trien-3-yl-1-N-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine
CID 72315545
4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-hexa-1,5-dienylcyclohexa-1,3-diene-1,4-diamine
CID 72315549
tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride
CID 87082532
(4aZ,8aZ,12aZ,16aE)-N,N-dimethyltetraphenylen-1-amine
CID 87857753
tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)
CID 88823474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)c1ccc2c(c1)=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=c1ccc(N(CCCC)CCCC)cc1=C=C=c1ccc(cc1)=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=C=C=C=C=2.
What is the InChIKey of 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?
The InChIKey is IJARHASLPVPFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H92N4/c1-9-17-65-93(66-18-10-2)89-61-57-81-37-33-29-25-26-30-34-38-82-58-62-91(95(69-21-13-5)70-22-14-6)75-87(82)55-51-79-45-47-80(48-46-79)52-56-88-76-92(96(71-23-15-7)72-24-16-8)64-60-84(88)40-36-32-28-27-31-35-39-83-59-63-90(94(67-19-11-3)68-20-12-4)74-86(83)54-50-78-43-41-77(42-44-78)49-53-85(81)73-89/h41-48,57-64,73-76H,9-24,65-72H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1253.78 g/mol, XLogP of 11.58, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101252459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).