2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene

C49H38 — CID 157304937

IUPAC2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
SMILES[2H]C1(c2ccc(-c3cccc4c3Cc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cccc3-4)cc2)CCCCC1
InChIInChI=1S/C49H38/c1-2-11-32(12-3-1)33-23-25-34(26-24-33)38-19-9-21-44-45-22-10-20-39(49(45)31-48(38)44)37-14-8-13-35(29-37)36-27-28-46-42-17-5-4-15-40(42)41-16-6-7-18-43(41)47(46)30-36/h4-10,13-30,32H,1-3,11-12,31H2/i32D
InChIKeyXCKMLOJBIUCLHQ-KTSDUPHDSA-N
MW627.85 g/mol
LogP13.77
Rot. Bonds4

About 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene

2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene (PubChem CID 157304937) has the molecular formula C49H38 and a molecular weight of 627.85 g/mol. Its IUPAC name is 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
PubChem CID157304937
Molecular FormulaC49H38
Molecular Weight627.85 g/mol
Exact Mass627.30
IUPAC Name2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
SMILES[2H]C1(c2ccc(-c3cccc4c3Cc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cccc3-4)cc2)CCCCC1
InChIInChI=1S/C49H38/c1-2-11-32(12-3-1)33-23-25-34(26-24-33)38-19-9-21-44-45-22-10-20-39(49(45)31-48(38)44)37-14-8-13-35(29-37)36-27-28-46-42-17-5-4-15-40(42)41-16-6-7-18-43(41)47(46)30-36/h4-10,13-30,32H,1-3,11-12,31H2/i32D
InChIKeyXCKMLOJBIUCLHQ-KTSDUPHDSA-N
XLogP13.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 513.77
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

18-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
CID 58489376
2-[3-(9H-fluoren-1-yl)-5-phenylphenyl]triphenylene;2-[3-(9H-fluoren-1-yl)phenyl]triphenylene;2-(9H-fluoren-1-yl)triphenylene;2-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene
CID 160799240
2-[3-[8-(4-tert-butylphenyl)-9H-fluoren-1-yl]phenyl]triphenylene;2-[3-(3,6-dicyclohexyl-9H-fluoren-1-yl)phenyl]triphenylene;2-[3-(3,6-dimethyl-9H-fluoren-1-yl)phenyl]triphenylene;bis(2-[3-(3,6-dimethyl-8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene);2-[3-[8-[3-(4-methylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene
CID 159835021
4-phenyl-2-(8-triphenylen-2-yl-9H-fluoren-1-yl)quinazoline
CID 122487401
2,4-diphenyl-6-[3-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-[3-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[3-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[4-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[4-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 158972652
2-[8-(2-methylphenyl)-9H-fluoren-1-yl]triphenylene
CID 157108614
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
19-triphenylen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 58489419
2-(1,2-diphenyl-3H-inden-4-yl)triphenylene
CID 59489309
2-[3-[1-[3-(4-phenylphenyl)phenyl]-9H-fluoren-3-yl]phenyl]triphenylene
CID 159018223
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
2,4-diphenyl-6-[3-[8-(4-phenylphenyl)-9H-fluoren-1-yl]phenyl]-1,3,5-triazine;methane
CID 162159408

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene?
The IUPAC name of 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene (CID 157304937) is 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene.
What is the SMILES notation for 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene?
The canonical SMILES for 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene is [2H]C1(c2ccc(-c3cccc4c3Cc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cccc3-4)cc2)CCCCC1.
What is the InChIKey of 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene?
The InChIKey is XCKMLOJBIUCLHQ-KTSDUPHDSA-N. The full InChI is InChI=1S/C49H38/c1-2-11-32(12-3-1)33-23-25-34(26-24-33)38-19-9-21-44-45-22-10-20-39(49(45)31-48(38)44)37-14-8-13-35(29-37)36-27-28-46-42-17-5-4-15-40(42)41-16-6-7-18-43(41)47(46)30-36/h4-10,13-30,32H,1-3,11-12,31H2/i32D.
What are the key properties of 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene?
2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene has a molecular weight of 627.85 g/mol, XLogP of 13.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[4-(1-deuteriocyclohexyl)phenyl]-9H-fluoren-1-yl]phenyl]triphenylene is sourced from PubChem (CID 157304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).