CID 176956699

C29H39F2 — CID 176956699

IUPAC—
SMILESC#Cc1ccc(C2=CCC(C3CCC(CC)CC3)CC2)c(F)c1F.[CH2]CC1CCCC1
InChIInChI=1S/C22H26F2.C7H13/c1-3-15-5-7-17(8-6-15)18-9-11-19(12-10-18)20-14-13-16(4-2)21(23)22(20)24;1-2-7-5-3-4-6-7/h2,11,13-15,17-18H,3,5-10,12H2,1H3;7H,1-6H2
InChIKeyPGRPFXIZQYLQJO-UHFFFAOYSA-N
MW425.63 g/mol
LogP8.75
Rot. Bonds4

About CID 176956699

CID 176956699 (PubChem CID 176956699) has the molecular formula C29H39F2 and a molecular weight of 425.63 g/mol.

Molecular Properties

Compound NameCID 176956699
PubChem CID176956699
Molecular FormulaC29H39F2
Molecular Weight425.63 g/mol
Exact Mass425.30
IUPAC Name—
SMILESC#Cc1ccc(C2=CCC(C3CCC(CC)CC3)CC2)c(F)c1F.[CH2]CC1CCCC1
InChIInChI=1S/C22H26F2.C7H13/c1-3-15-5-7-17(8-6-15)18-9-11-19(12-10-18)20-14-13-16(4-2)21(23)22(20)24;1-2-7-5-3-4-6-7/h2,11,13-15,17-18H,3,5-10,12H2,1H3;7H,1-6H2
InChIKeyPGRPFXIZQYLQJO-UHFFFAOYSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.63
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 176956706
CID 176956706
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methoxybenzene
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1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
1-(4-cyclohexylcyclohexen-1-yl)-4-ethyl-2,3-difluorobenzene
CID 134252787
2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
CID 76631882
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388
1-ethenyl-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 22465782
1-[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]-4-ethenoxy-2,3-difluorobenzene
CID 170065989
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
1-(4-cyclohexylcyclohexen-1-yl)-2,3-difluoro-4-(2-fluoroethyl)benzene
CID 134255989
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959

Frequently Asked Questions

What is the IUPAC name of CID 176956699?
The IUPAC name of CID 176956699 (CID 176956699) is not available.
What is the SMILES notation for CID 176956699?
The canonical SMILES for CID 176956699 is C#Cc1ccc(C2=CCC(C3CCC(CC)CC3)CC2)c(F)c1F.[CH2]CC1CCCC1.
What is the InChIKey of CID 176956699?
The InChIKey is PGRPFXIZQYLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2.C7H13/c1-3-15-5-7-17(8-6-15)18-9-11-19(12-10-18)20-14-13-16(4-2)21(23)22(20)24;1-2-7-5-3-4-6-7/h2,11,13-15,17-18H,3,5-10,12H2,1H3;7H,1-6H2.
What are the key properties of CID 176956699?
CID 176956699 has a molecular weight of 425.63 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176956699 is sourced from PubChem (CID 176956699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).