1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene

C30H42 — CID 141066691

IUPAC1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene
SMILESC1CCC2=C(C1)CC1=C(C2)C(CCC2CCCC3=C2CC2=C(CCCC2)C3)CCC1
InChIInChI=1S/C30H42/c1-3-9-25-19-29-21(11-5-13-27(29)17-23(25)7-1)15-16-22-12-6-14-28-18-24-8-2-4-10-26(24)20-30(22)28/h21-22H,1-20H2
InChIKeyGTKDZDZIVRAFDK-UHFFFAOYSA-N
MW402.67 g/mol
LogP9.29
Rot. Bonds3

About 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene

1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene (PubChem CID 141066691) has the molecular formula C30H42 and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene.

Molecular Properties

Compound Name1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene
PubChem CID141066691
Molecular FormulaC30H42
Molecular Weight402.67 g/mol
Exact Mass402.33
IUPAC Name1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene
SMILESC1CCC2=C(C1)CC1=C(C2)C(CCC2CCCC3=C2CC2=C(CCCC2)C3)CCC1
InChIInChI=1S/C30H42/c1-3-9-25-19-29-21(11-5-13-27(29)17-23(25)7-1)15-16-22-12-6-14-28-18-24-8-2-4-10-26(24)20-30(22)28/h21-22H,1-20H2
InChIKeyGTKDZDZIVRAFDK-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene?
The IUPAC name of 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene (CID 141066691) is 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene.
What is the SMILES notation for 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene?
The canonical SMILES for 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene is C1CCC2=C(C1)CC1=C(C2)C(CCC2CCCC3=C2CC2=C(CCCC2)C3)CCC1.
What is the InChIKey of 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene?
The InChIKey is GTKDZDZIVRAFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42/c1-3-9-25-19-29-21(11-5-13-27(29)17-23(25)7-1)15-16-22-12-6-14-28-18-24-8-2-4-10-26(24)20-30(22)28/h21-22H,1-20H2.
What are the key properties of 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene?
1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene has a molecular weight of 402.67 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,4,5,6,7,8,9,10-decahydroanthracen-1-yl)ethyl]-1,2,3,4,5,6,7,8,9,10-decahydroanthracene is sourced from PubChem (CID 141066691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).