10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene

C40H37F — CID 139381238

About 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene

10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene (PubChem CID 139381238) has the molecular formula C40H37F and a molecular weight of 536.73 g/mol. Its IUPAC name is 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene.

Molecular Properties

• Compound Name: 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene
• PubChem CID: 139381238
• Molecular Formula: C40H37F
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.29
• IUPAC Name: 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene
• SMILES: CC1=CC=C(c2c3ccccc3c(C3=CC=C4C=CC=CC4C3)c3ccc(C4=CCC(C(C)(C)F)C=C4)cc23)CC1
• InChI: InChI=1S/C40H37F/c1-26-12-14-29(15-13-26)38-34-10-6-7-11-35(34)39(32-17-16-27-8-4-5-9-30(27)24-32)36-23-20-31(25-37(36)38)28-18-21-33(22-19-28)40(2,3)41/h4-12,14,16-21,23,25,30,33H,13,15,22,24H2,1-3H3
• InChIKey: MSEMVRFCUSQQCB-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene?

The IUPAC name of 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene (CID 139381238) is 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene.

What is the SMILES notation for 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene?

The canonical SMILES for 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene is CC1=CC=C(c2c3ccccc3c(C3=CC=C4C=CC=CC4C3)c3ccc(C4=CCC(C(C)(C)F)C=C4)cc23)CC1.

What is the InChIKey of 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene?

The InChIKey is MSEMVRFCUSQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F/c1-26-12-14-29(15-13-26)38-34-10-6-7-11-35(34)39(32-17-16-27-8-4-5-9-30(27)24-32)36-23-20-31(25-37(36)38)28-18-21-33(22-19-28)40(2,3)41/h4-12,14,16-21,23,25,30,33H,13,15,22,24H2,1-3H3.

What are the key properties of 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene?

10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene has a molecular weight of 536.73 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,8a-dihydronaphthalen-2-yl)-2-[4-(2-fluoropropan-2-yl)cyclohexa-1,5-dien-1-yl]-9-(4-methylcyclohexa-1,3-dien-1-yl)anthracene is sourced from PubChem (CID 139381238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).