9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene

C53H42 — CID 91436051

About 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene

9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene (PubChem CID 91436051) has the molecular formula C53H42 and a molecular weight of 678.92 g/mol. Its IUPAC name is 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene.

Molecular Properties

• Compound Name: 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene
• PubChem CID: 91436051
• Molecular Formula: C53H42
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.33
• IUPAC Name: 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene
• SMILES: CC=c1c(-c2ccc3c(c2)C(C)(C)C2C=CC=CC32)c2cc(-c3ccc4ccccc4c3)ccc2c(-c2cc3ccccc3c3ccccc23)c1=CC
• InChI: InChI=1S/C53H42/c1-5-39-40(6-2)52(47-31-37-17-9-10-18-41(37)42-19-11-12-20-43(42)47)46-28-25-36(35-24-23-33-15-7-8-16-34(33)29-35)30-48(46)51(39)38-26-27-45-44-21-13-14-22-49(44)53(3,4)50(45)32-38/h5-32,44,49H,1-4H3
• InChIKey: BAXVZTFLUOXRNH-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene?

The IUPAC name of 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene (CID 91436051) is 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene.

What is the SMILES notation for 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene?

The canonical SMILES for 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene is CC=c1c(-c2ccc3c(c2)C(C)(C)C2C=CC=CC32)c2cc(-c3ccc4ccccc4c3)ccc2c(-c2cc3ccccc3c3ccccc23)c1=CC.

What is the InChIKey of 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene?

The InChIKey is BAXVZTFLUOXRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42/c1-5-39-40(6-2)52(47-31-37-17-9-10-18-41(37)42-19-11-12-20-43(42)47)46-28-25-36(35-24-23-33-15-7-8-16-34(33)29-35)30-48(46)51(39)38-26-27-45-44-21-13-14-22-49(44)53(3,4)50(45)32-38/h5-32,44,49H,1-4H3.

What are the key properties of 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene?

9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene has a molecular weight of 678.92 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene is sourced from PubChem (CID 91436051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).