9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene

C33H30 — CID 123587872

IUPAC9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene
SMILESCC(C)(C)c1cc2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c2ccccc12
InChIInChI=1S/C33H30/c1-32(2,3)30-20-23-18-21(14-16-24(23)25-10-6-7-11-26(25)30)22-15-17-28-27-12-8-9-13-29(27)33(4,5)31(28)19-22/h6-20H,1-5H3
InChIKeyHFEJUBHWQPVJPX-UHFFFAOYSA-N
MW426.60 g/mol
LogP9.26
Rot. Bonds1

About 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene

9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene (PubChem CID 123587872) has the molecular formula C33H30 and a molecular weight of 426.60 g/mol. Its IUPAC name is 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene.

Molecular Properties

Compound Name9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene
PubChem CID123587872
Molecular FormulaC33H30
Molecular Weight426.60 g/mol
Exact Mass426.23
IUPAC Name9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene
SMILESCC(C)(C)c1cc2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c2ccccc12
InChIInChI=1S/C33H30/c1-32(2,3)30-20-23-18-21(14-16-24(23)25-10-6-7-11-26(25)30)22-15-17-28-27-12-8-9-13-29(27)33(4,5)31(28)19-22/h6-20H,1-5H3
InChIKeyHFEJUBHWQPVJPX-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
10-(4-tert-butylphenyl)-9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59196069
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
17,17-dimethyl-7-(6-phenanthren-2-ylnaphthalen-2-yl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123522129
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene?
The IUPAC name of 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene (CID 123587872) is 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene.
What is the SMILES notation for 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene?
The canonical SMILES for 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene is CC(C)(C)c1cc2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c2ccccc12.
What is the InChIKey of 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene?
The InChIKey is HFEJUBHWQPVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30/c1-32(2,3)30-20-23-18-21(14-16-24(23)25-10-6-7-11-26(25)30)22-15-17-28-27-12-8-9-13-29(27)33(4,5)31(28)19-22/h6-20H,1-5H3.
What are the key properties of 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene?
9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene has a molecular weight of 426.60 g/mol, XLogP of 9.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene is sourced from PubChem (CID 123587872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).