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

C39H28 — CID 140710683

IUPAC2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)cc21
InChIInChI=1S/C39H28/c1-39(2)37-13-6-5-12-35(37)36-21-16-29(24-38(36)39)27-10-7-9-26(22-27)28-15-18-32-30(23-28)17-20-33-31-11-4-3-8-25(31)14-19-34(32)33/h3-24H,1-2H3
InChIKeyZCQCQNONHKSQLU-UHFFFAOYSA-N
MW496.65 g/mol
LogP10.79
Rot. Bonds2

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

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene (PubChem CID 140710683) has the molecular formula C39H28 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene.

Molecular Properties

Compound Name2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
PubChem CID140710683
Molecular FormulaC39H28
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC Name2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)cc21
InChIInChI=1S/C39H28/c1-39(2)37-13-6-5-12-35(37)36-21-16-29(24-38(36)39)27-10-7-9-26(22-27)28-15-18-32-30(23-28)17-20-33-31-11-4-3-8-25(31)14-19-34(32)33/h3-24H,1-2H3
InChIKeyZCQCQNONHKSQLU-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 510.79
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
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
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
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9,10-dinaphthalen-1-ylanthracene;9-naphthalen-1-yl-10-(3-phenanthren-1-ylphenyl)anthracene
CID 163960045
2-(9,9-dimethylfluoren-2-yl)-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 143930053
6,6,12,12-tetramethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]indeno[1,2-b]fluorene
CID 140710753
2,10-bis(9,9-dimethylfluoren-2-yl)-9-(3-naphthalen-2-ylphenyl)anthracene;10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-2-naphthalen-2-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene;2-naphthalen-2-yl-9-phenanthren-9-yl-10-(3-phenylphenyl)anthracene;2-naphthalen-2-yl-9-phenanthren-9-yl-10-(4-phenylphenyl)anthracene;9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 162026897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene?
The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene (CID 140710683) is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene.
What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene?
The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)cc21.
What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene?
The InChIKey is ZCQCQNONHKSQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28/c1-39(2)37-13-6-5-12-35(37)36-21-16-29(24-38(36)39)27-10-7-9-26(22-27)28-15-18-32-30(23-28)17-20-33-31-11-4-3-8-25(31)14-19-34(32)33/h3-24H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene?
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene has a molecular weight of 496.65 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene is sourced from PubChem (CID 140710683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).