3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene

C79H54 — CID 132991349

IUPAC3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)-c2cc4ccc5cc(cc6ccc(c2)c4c56)-c2c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)CCC3)cc1
InChIInChI=1S/C79H54/c1-9-26-52(27-10-1)70-66-42-25-43-67-71(53-28-11-2-12-29-53)75(55-32-15-4-16-33-55)79(59-40-23-8-24-41-59)77(57-36-19-6-20-37-57)73(67)65-50-62-46-44-60-48-64(49-61-45-47-63(51-65)69(62)68(60)61)72(66)76(56-34-17-5-18-35-56)78(58-38-21-7-22-39-58)74(70)54-30-13-3-14-31-54/h1-24,26-41,44-51H,25,42-43H2
InChIKeyNYLXWICCHLIJSV-UHFFFAOYSA-N
MW1003.30 g/mol
LogP21.74
Rot. Bonds8

About 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene

3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene (PubChem CID 132991349) has the molecular formula C79H54 and a molecular weight of 1003.30 g/mol. Its IUPAC name is 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene.

Molecular Properties

Compound Name3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
PubChem CID132991349
Molecular FormulaC79H54
Molecular Weight1003.30 g/mol
Exact Mass1002.42
IUPAC Name3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)-c2cc4ccc5cc(cc6ccc(c2)c4c56)-c2c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)CCC3)cc1
InChIInChI=1S/C79H54/c1-9-26-52(27-10-1)70-66-42-25-43-67-71(53-28-11-2-12-29-53)75(55-32-15-4-16-33-55)79(59-40-23-8-24-41-59)77(57-36-19-6-20-37-57)73(67)65-50-62-46-44-60-48-64(49-61-45-47-63(51-65)69(62)68(60)61)72(66)76(56-34-17-5-18-35-56)78(58-38-21-7-22-39-58)74(70)54-30-13-3-14-31-54/h1-24,26-41,44-51H,25,42-43H2
InChIKeyNYLXWICCHLIJSV-UHFFFAOYSA-N
XLogP21.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.30
LogP ≤ 521.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene?
The IUPAC name of 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene (CID 132991349) is 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene.
What is the SMILES notation for 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene?
The canonical SMILES for 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene is c1ccc(-c2c3c(c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)-c2cc4ccc5cc(cc6ccc(c2)c4c56)-c2c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)CCC3)cc1.
What is the InChIKey of 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene?
The InChIKey is NYLXWICCHLIJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H54/c1-9-26-52(27-10-1)70-66-42-25-43-67-71(53-28-11-2-12-29-53)75(55-32-15-4-16-33-55)79(59-40-23-8-24-41-59)77(57-36-19-6-20-37-57)73(67)65-50-62-46-44-60-48-64(49-61-45-47-63(51-65)69(62)68(60)61)72(66)76(56-34-17-5-18-35-56)78(58-38-21-7-22-39-58)74(70)54-30-13-3-14-31-54/h1-24,26-41,44-51H,25,42-43H2.
What are the key properties of 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene?
3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene has a molecular weight of 1003.30 g/mol, XLogP of 21.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene is sourced from PubChem (CID 132991349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).