12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene

C58H52 — CID 91058968

About 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene

12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene (PubChem CID 91058968) has the molecular formula C58H52 and a molecular weight of 749.05 g/mol. Its IUPAC name is 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene.

Molecular Properties

• Compound Name: 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene
• PubChem CID: 91058968
• Molecular Formula: C58H52
• Molecular Weight: 749.05 g/mol
• Exact Mass: 748.41
• IUPAC Name: 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene
• SMILES: C1=CCC2C(=C1)C(c1cccc3c1CCC=C3)=Cc1c2cc(C2C=CC=C3C=CCCC32)c2c1C=C(c1ccc3c(c1)CCC(C1=CC4=C(C=CCC4)CC1)=C3)CC2
• InChI: InChI=1S/C58H52/c1-2-14-40-31-41(24-23-37(40)11-1)42-25-26-44-33-45(28-27-43(44)32-42)46-29-30-53-54(34-46)58-36-55(49-21-9-15-38-12-3-5-17-47(38)49)51-19-7-8-20-52(51)57(58)35-56(53)50-22-10-16-39-13-4-6-18-48(39)50/h1,3-4,7-13,15-16,19,21-22,27-28,31-36,48,50,52H,2,5-6,14,17-18,20,23-26,29-30H2
• InChIKey: HDKSIKVNLYXNKG-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.05
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene?

The IUPAC name of 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene (CID 91058968) is 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene.

What is the SMILES notation for 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene?

The canonical SMILES for 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene is C1=CCC2C(=C1)C(c1cccc3c1CCC=C3)=Cc1c2cc(C2C=CC=C3C=CCCC32)c2c1C=C(c1ccc3c(c1)CCC(C1=CC4=C(C=CCC4)CC1)=C3)CC2.

What is the InChIKey of 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene?

The InChIKey is HDKSIKVNLYXNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52/c1-2-14-40-31-41(24-23-37(40)11-1)42-25-26-44-33-45(28-27-43(44)32-42)46-29-30-53-54(34-46)58-36-55(49-21-9-15-38-12-3-5-17-47(38)49)51-19-7-8-20-52(51)57(58)35-56(53)50-22-10-16-39-13-4-6-18-48(39)50/h1,3-4,7-13,15-16,19,21-22,27-28,31-36,48,50,52H,2,5-6,14,17-18,20,23-26,29-30H2.

What are the key properties of 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene?

12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene has a molecular weight of 749.05 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene is sourced from PubChem (CID 91058968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).