2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene

C29H25ClF2 — CID 139883666

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
SMILESCCCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C29H25ClF2/c1-2-3-4-5-6-7-20-10-14-25-23(16-20)12-13-24-17-21(11-15-26(24)25)8-9-22-18-27(31)29(30)28(32)19-22/h10-19H,2-7H2,1H3
InChIKeyJFMKRAREXVDPKR-UHFFFAOYSA-N
MW446.97 g/mol
LogP8.84
Rot. Bonds6

About 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene (PubChem CID 139883666) has the molecular formula C29H25ClF2 and a molecular weight of 446.97 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
PubChem CID139883666
Molecular FormulaC29H25ClF2
Molecular Weight446.97 g/mol
Exact Mass446.16
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
SMILESCCCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C29H25ClF2/c1-2-3-4-5-6-7-20-10-14-25-23(16-20)12-13-24-17-21(11-15-26(24)25)8-9-22-18-27(31)29(30)28(32)19-22/h10-19H,2-7H2,1H3
InChIKeyJFMKRAREXVDPKR-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene (CID 139883666) is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene is CCCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene?
The InChIKey is JFMKRAREXVDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2/c1-2-3-4-5-6-7-20-10-14-25-23(16-20)12-13-24-17-21(11-15-26(24)25)8-9-22-18-27(31)29(30)28(32)19-22/h10-19H,2-7H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene?
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene has a molecular weight of 446.97 g/mol, XLogP of 8.84, 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-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene is sourced from PubChem (CID 139883666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).