3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene

C47H32 — CID 123737415

IUPAC3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C47H32/c1-47(2)45-10-6-5-9-42(45)43-24-19-34(28-46(43)47)32-18-21-39-36(26-32)14-13-35-25-31(17-20-38(35)39)33-12-11-30-16-22-40-37-8-4-3-7-29(37)15-23-41(40)44(30)27-33/h3-28H,1-2H3
InChIKeyUEIJDKQCRSLCDJ-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene

3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene (PubChem CID 123737415) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene.

Molecular Properties

Compound Name3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
PubChem CID123737415
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C47H32/c1-47(2)45-10-6-5-9-42(45)43-24-19-34(28-46(43)47)32-18-21-39-36(26-32)14-13-35-25-31(17-20-38(35)39)33-12-11-30-16-22-40-37-8-4-3-7-29(37)15-23-41(40)44(30)27-33/h3-28H,1-2H3
InChIKeyUEIJDKQCRSLCDJ-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 513.09
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-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
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-2-ylchrysene
CID 58511730
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-3-ylbenzo[a]anthracene;7-phenanthren-2-yl-12-phenanthren-3-ylbenzo[a]anthracene;12-phenanthren-3-yl-7-phenanthren-9-ylbenzo[a]anthracene
CID 158903518
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736
6,12-bis(9,9-dimethylfluoren-3-yl)-2-phenanthren-2-ylchrysene
CID 58511770
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
CID 140942184
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445

Frequently Asked Questions

What is the IUPAC name of 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene?
The IUPAC name of 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene (CID 123737415) is 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene.
What is the SMILES notation for 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene?
The canonical SMILES for 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(ccc5cc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc54)c3)cc21.
What is the InChIKey of 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene?
The InChIKey is UEIJDKQCRSLCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)45-10-6-5-9-42(45)43-24-19-34(28-46(43)47)32-18-21-39-36(26-32)14-13-35-25-31(17-20-38(35)39)33-12-11-30-16-22-40-37-8-4-3-7-29(37)15-23-41(40)44(30)27-33/h3-28H,1-2H3.
What are the key properties of 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene?
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene is sourced from PubChem (CID 123737415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).