2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene

C29H28ClF — CID 139883969

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2
InChIInChI=1S/C29H28ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h10-12,15-20H,2-7,13-14H2,1H3
InChIKeyWBXKVDSDSOBTLF-UHFFFAOYSA-N
MW430.99 g/mol
LogP8.16
Rot. Bonds6

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene (PubChem CID 139883969) has the molecular formula C29H28ClF and a molecular weight of 430.99 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
PubChem CID139883969
Molecular FormulaC29H28ClF
Molecular Weight430.99 g/mol
Exact Mass430.19
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2
InChIInChI=1S/C29H28ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h10-12,15-20H,2-7,13-14H2,1H3
InChIKeyWBXKVDSDSOBTLF-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.99
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene (CID 139883969) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene is CCCCCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene?
The InChIKey is WBXKVDSDSOBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h10-12,15-20H,2-7,13-14H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene has a molecular weight of 430.99 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).