3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene

C47H32 — CID 123538339

IUPAC3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
SMILESCC1(C)c2cc(-c3ccc4c(ccc5ccccc54)c3)ccc2-c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc21
InChIInChI=1S/C47H32/c1-47(2)45-27-34(32-17-20-39-36(25-32)14-12-29-7-3-5-9-37(29)39)18-23-42(45)43-24-19-35(28-46(43)47)33-13-11-31-16-21-40-38-10-6-4-8-30(38)15-22-41(40)44(31)26-33/h3-28H,1-2H3
InChIKeyOJXSCLNJKYKUPE-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene

3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene (PubChem CID 123538339) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene.

Molecular Properties

Compound Name3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
PubChem CID123538339
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
SMILESCC1(C)c2cc(-c3ccc4c(ccc5ccccc54)c3)ccc2-c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc21
InChIInChI=1S/C47H32/c1-47(2)45-27-34(32-17-20-39-36(25-32)14-12-29-7-3-5-9-37(29)39)18-23-42(45)43-24-19-35(28-46(43)47)33-13-11-31-16-21-40-38-10-6-4-8-30(38)15-22-41(40)44(31)26-33/h3-28H,1-2H3
InChIKeyOJXSCLNJKYKUPE-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-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
2-(7-benzo[c]phenanthren-2-yl-9,9-dimethylfluoren-2-yl)benzo[c]phenanthrene
CID 123543063
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
6-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]chrysene
CID 58569084
3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
CID 123741109
6-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]chrysene
CID 58569584
9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
CID 58569461
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene?
The IUPAC name of 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene (CID 123538339) is 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene.
What is the SMILES notation for 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene?
The canonical SMILES for 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene is CC1(C)c2cc(-c3ccc4c(ccc5ccccc54)c3)ccc2-c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc21.
What is the InChIKey of 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene?
The InChIKey is OJXSCLNJKYKUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)45-27-34(32-17-20-39-36(25-32)14-12-29-7-3-5-9-37(29)39)18-23-42(45)43-24-19-35(28-46(43)47)33-13-11-31-16-21-40-38-10-6-4-8-30(38)15-22-41(40)44(31)26-33/h3-28H,1-2H3.
What are the key properties of 3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene?
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-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-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene is sourced from PubChem (CID 123538339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).