24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene

C94H98N4 — CID 134952835

IUPAC24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c4cc5c(cc4c4nc6c7ccccc7c7ccccc7c6n4c3cc21)c1cc2c(cc1n1c5nc3c4ccccc4c4ccccc4c31)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C94H98N4/c1-5-9-13-17-21-37-53-93(54-38-22-18-14-10-6-2)81-51-35-33-45-67(81)75-59-77-73-57-80-74(58-79(73)91-95-87-69-47-29-25-41-63(69)65-43-27-31-49-71(65)89(87)97(91)85(77)61-83(75)93)78-60-76-68-46-34-36-52-82(68)94(55-39-23-19-15-11-7-3,56-40-24-20-16-12-8-4)84(76)62-86(78)98-90-72-50-32-28-44-66(72)64-42-26-30-48-70(64)88(90)96-92(80)98/h25-36,41-52,57-62H,5-24,37-40,53-56H2,1-4H3
InChIKeyXPMZFACHLPLJGT-UHFFFAOYSA-N
MW1283.85 g/mol
LogP28.05
Rot. Bonds28

About 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene

24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene (PubChem CID 134952835) has the molecular formula C94H98N4 and a molecular weight of 1283.85 g/mol. Its IUPAC name is 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene.

Molecular Properties

Compound Name24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene
PubChem CID134952835
Molecular FormulaC94H98N4
Molecular Weight1283.85 g/mol
Exact Mass1282.78
IUPAC Name24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c4cc5c(cc4c4nc6c7ccccc7c7ccccc7c6n4c3cc21)c1cc2c(cc1n1c5nc3c4ccccc4c4ccccc4c31)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C94H98N4/c1-5-9-13-17-21-37-53-93(54-38-22-18-14-10-6-2)81-51-35-33-45-67(81)75-59-77-73-57-80-74(58-79(73)91-95-87-69-47-29-25-41-63(69)65-43-27-31-49-71(65)89(87)97(91)85(77)61-83(75)93)78-60-76-68-46-34-36-52-82(68)94(55-39-23-19-15-11-7-3,56-40-24-20-16-12-8-4)84(76)62-86(78)98-90-72-50-32-28-44-66(72)64-42-26-30-48-70(64)88(90)96-92(80)98/h25-36,41-52,57-62H,5-24,37-40,53-56H2,1-4H3
InChIKeyXPMZFACHLPLJGT-UHFFFAOYSA-N
XLogP28.05
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.85
LogP ≤ 528.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene with MolForge

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Related Compounds

N,N-diethyl-2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethanamine
CID 39070725
N,N-dimethyl-2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethanamine
CID 51041956
N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine
CID 51041957
12-(2-Piperidin-1-ylethyl)-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 51041958
12-[2-(2-Methylpiperidin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 51041959
12-[2-(4-Methylpiperidin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 51041960
12-[2-(4-Methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 51042167
6-[2-(Benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 44139181
6-[4-(Benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 44139182
6-[3-(Benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 44139427
2-(4-(9h-Carbazol-9-yl)phenyl)-1-(3,5-difluorophenyl)-1h-phenanthro[9,10-d]imidazole
CID 171118274
1,2-Diphenyl-1H-phenanthro[9,10-d]imidazole
CID 632862

Frequently Asked Questions

What is the IUPAC name of 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene?
The IUPAC name of 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene (CID 134952835) is 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene.
What is the SMILES notation for 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene?
The canonical SMILES for 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c4cc5c(cc4c4nc6c7ccccc7c7ccccc7c6n4c3cc21)c1cc2c(cc1n1c5nc3c4ccccc4c4ccccc4c31)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2.
What is the InChIKey of 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene?
The InChIKey is XPMZFACHLPLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H98N4/c1-5-9-13-17-21-37-53-93(54-38-22-18-14-10-6-2)81-51-35-33-45-67(81)75-59-77-73-57-80-74(58-79(73)91-95-87-69-47-29-25-41-63(69)65-43-27-31-49-71(65)89(87)97(91)85(77)61-83(75)93)78-60-76-68-46-34-36-52-82(68)94(55-39-23-19-15-11-7-3,56-40-24-20-16-12-8-4)84(76)62-86(78)98-90-72-50-32-28-44-66(72)64-42-26-30-48-70(64)88(90)96-92(80)98/h25-36,41-52,57-62H,5-24,37-40,53-56H2,1-4H3.
What are the key properties of 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene?
24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene has a molecular weight of 1283.85 g/mol, XLogP of 28.05, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24,24,57,57-tetraoctyl-5,20,38,53-tetrazaheptadecacyclo[34.30.0.03,34.04,20.06,19.07,12.013,18.021,33.023,31.025,30.037,53.039,52.040,45.046,51.054,66.056,64.058,63]hexahexaconta-1,3(34),4,6(19),7,9,11,13,15,17,21,23(31),25,27,29,32,35,37,39(52),40,42,44,46,48,50,54,56(64),58,60,62,65-hentriacontaene is sourced from PubChem (CID 134952835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).