2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene

C54H56 — CID 143679110

IUPAC2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene
SMILESc1c2c(cc3c1CCC(C1CCc4cc5cc6c(cc5cc4C1)CCC(C1CCc4cc5cc7cc8c(cc7cc5cc4C1)CCCC8)C6)C3)CCCC2
InChIInChI=1S/C54H56/c1-2-6-34-18-45-21-37(9-13-41(45)17-33(34)5-1)38-10-14-42-25-52-29-47-23-39(11-15-43(47)26-51(52)28-46(42)22-38)40-12-16-44-27-53-31-49-19-35-7-3-4-8-36(35)20-50(49)32-54(53)30-48(44)24-40/h17-20,25-32,37-40H,1-16,21-24H2
InChIKeyKHHPIWFZUJOOOC-UHFFFAOYSA-N
MW705.04 g/mol
LogP12.72
Rot. Bonds2

About 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene

2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene (PubChem CID 143679110) has the molecular formula C54H56 and a molecular weight of 705.04 g/mol. Its IUPAC name is 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene.

Molecular Properties

Compound Name2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene
PubChem CID143679110
Molecular FormulaC54H56
Molecular Weight705.04 g/mol
Exact Mass704.44
IUPAC Name2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene
SMILESc1c2c(cc3c1CCC(C1CCc4cc5cc6c(cc5cc4C1)CCC(C1CCc4cc5cc7cc8c(cc7cc5cc4C1)CCCC8)C6)C3)CCCC2
InChIInChI=1S/C54H56/c1-2-6-34-18-45-21-37(9-13-41(45)17-33(34)5-1)38-10-14-42-25-52-29-47-23-39(11-15-43(47)26-51(52)28-46(42)22-38)40-12-16-44-27-53-31-49-19-35-7-3-4-8-36(35)20-50(49)32-54(53)30-48(44)24-40/h17-20,25-32,37-40H,1-16,21-24H2
InChIKeyKHHPIWFZUJOOOC-UHFFFAOYSA-N
XLogP12.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene?
The IUPAC name of 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene (CID 143679110) is 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene.
What is the SMILES notation for 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene?
The canonical SMILES for 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene is c1c2c(cc3c1CCC(C1CCc4cc5cc6c(cc5cc4C1)CCC(C1CCc4cc5cc7cc8c(cc7cc5cc4C1)CCCC8)C6)C3)CCCC2.
What is the InChIKey of 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene?
The InChIKey is KHHPIWFZUJOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56/c1-2-6-34-18-45-21-37(9-13-41(45)17-33(34)5-1)38-10-14-42-25-52-29-47-23-39(11-15-43(47)26-51(52)28-46(42)22-38)40-12-16-44-27-53-31-49-19-35-7-3-4-8-36(35)20-50(49)32-54(53)30-48(44)24-40/h17-20,25-32,37-40H,1-16,21-24H2.
What are the key properties of 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene?
2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene has a molecular weight of 705.04 g/mol, XLogP of 12.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,2,3,4,5,6,7,8-octahydroanthracen-2-yl)-1,2,3,4,7,8,9,10-octahydrotetracen-2-yl]-1,2,3,4,8,9,10,11-octahydropentacene is sourced from PubChem (CID 143679110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).