2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene

C54H54N18 — CID 102575711

IUPAC2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C54H54N18/c1-64-37-19-10-21-39(55-37)65(2)41-23-12-25-43(57-41)67(4)45-27-14-29-47(59-45)69(6)49-31-16-33-51(61-49)71(8)53-35-18-36-54(63-53)72(9)52-34-17-32-50(62-52)70(7)48-30-15-28-46(60-48)68(5)44-26-13-24-42(58-44)66(3)40-22-11-20-38(64)56-40/h10-36H,1-9H3
InChIKeyXFIYEGVDSOFKNN-UHFFFAOYSA-N
MW955.15 g/mol
LogP10.47
Rot. Bonds

About 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene

2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene (PubChem CID 102575711) has the molecular formula C54H54N18 and a molecular weight of 955.15 g/mol. Its IUPAC name is 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene.

Molecular Properties

Compound Name2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
PubChem CID102575711
Molecular FormulaC54H54N18
Molecular Weight955.15 g/mol
Exact Mass954.48
IUPAC Name2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C54H54N18/c1-64-37-19-10-21-39(55-37)65(2)41-23-12-25-43(57-41)67(4)45-27-14-29-47(59-45)69(6)49-31-16-33-51(61-49)71(8)53-35-18-36-54(63-53)72(9)52-34-17-32-50(62-52)70(7)48-30-15-28-46(60-48)68(5)44-26-13-24-42(58-44)66(3)40-22-11-20-38(64)56-40/h10-36H,1-9H3
InChIKeyXFIYEGVDSOFKNN-UHFFFAOYSA-N
XLogP10.47
TPSA145.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.15
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene?
The IUPAC name of 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene (CID 102575711) is 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene.
What is the SMILES notation for 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene?
The canonical SMILES for 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.
What is the InChIKey of 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene?
The InChIKey is XFIYEGVDSOFKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N18/c1-64-37-19-10-21-39(55-37)65(2)41-23-12-25-43(57-41)67(4)45-27-14-29-47(59-45)69(6)49-31-16-33-51(61-49)71(8)53-35-18-36-54(63-53)72(9)52-34-17-32-50(62-52)70(7)48-30-15-28-46(60-48)68(5)44-26-13-24-42(58-44)66(3)40-22-11-20-38(64)56-40/h10-36H,1-9H3.
What are the key properties of 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene?
2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene has a molecular weight of 955.15 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene is sourced from PubChem (CID 102575711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).