12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene

C72H56 — CID 102210401

IUPAC12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)CC1=C3C2=C(C3=C(C4=C1c1cc5c(cc1C4)C(C)(C)c1ccccc1-5)c1cc4c(cc1C3)C(C)(C)c1ccccc1-4)c1cc3c(cc1C2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C72H56/c1-69(2)57-21-13-9-17-41(57)49-33-45-37(29-61(49)69)25-53-65(45)54-26-38-30-62-51(43-19-11-15-23-59(43)70(62,3)4)35-47(38)67(54)56-28-40-32-64-52(44-20-12-16-24-60(44)72(64,7)8)36-48(40)68(56)55-27-39-31-63-50(34-46(39)66(53)55)42-18-10-14-22-58(42)71(63,5)6/h9-24,29-36H,25-28H2,1-8H3/b65-54-,66-53-,67-56-,68-55-
InChIKeyHHOBXRVCFPITGV-JUDMSJEZSA-N
MW921.24 g/mol
LogP17.26
Rot. Bonds

About 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene

12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene (PubChem CID 102210401) has the molecular formula C72H56 and a molecular weight of 921.24 g/mol. Its IUPAC name is 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene.

Molecular Properties

Compound Name12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene
PubChem CID102210401
Molecular FormulaC72H56
Molecular Weight921.24 g/mol
Exact Mass920.44
IUPAC Name12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)CC1=C3C2=C(C3=C(C4=C1c1cc5c(cc1C4)C(C)(C)c1ccccc1-5)c1cc4c(cc1C3)C(C)(C)c1ccccc1-4)c1cc3c(cc1C2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C72H56/c1-69(2)57-21-13-9-17-41(57)49-33-45-37(29-61(49)69)25-53-65(45)54-26-38-30-62-51(43-19-11-15-23-59(43)70(62,3)4)35-47(38)67(54)56-28-40-32-64-52(44-20-12-16-24-60(44)72(64,7)8)36-48(40)68(56)55-27-39-31-63-50(34-46(39)66(53)55)42-18-10-14-22-58(42)71(63,5)6/h9-24,29-36H,25-28H2,1-8H3/b65-54-,66-53-,67-56-,68-55-
InChIKeyHHOBXRVCFPITGV-JUDMSJEZSA-N
XLogP17.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.24
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene?
The IUPAC name of 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene (CID 102210401) is 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene.
What is the SMILES notation for 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene?
The canonical SMILES for 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene is CC1(C)c2ccccc2-c2cc3c(cc21)CC1=C3C2=C(C3=C(C4=C1c1cc5c(cc1C4)C(C)(C)c1ccccc1-5)c1cc4c(cc1C3)C(C)(C)c1ccccc1-4)c1cc3c(cc1C2)C(C)(C)c1ccccc1-3.
What is the InChIKey of 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene?
The InChIKey is HHOBXRVCFPITGV-JUDMSJEZSA-N. The full InChI is InChI=1S/C72H56/c1-69(2)57-21-13-9-17-41(57)49-33-45-37(29-61(49)69)25-53-65(45)54-26-38-30-62-51(43-19-11-15-23-59(43)70(62,3)4)35-47(38)67(54)56-28-40-32-64-52(44-20-12-16-24-60(44)72(64,7)8)36-48(40)68(56)55-27-39-31-63-50(34-46(39)66(53)55)42-18-10-14-22-58(42)71(63,5)6/h9-24,29-36H,25-28H2,1-8H3/b65-54-,66-53-,67-56-,68-55-.
What are the key properties of 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene?
12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene has a molecular weight of 921.24 g/mol, XLogP of 17.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene is sourced from PubChem (CID 102210401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).