7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

C78H134F2O2 — CID 161175913

IUPAC7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCC)CC4)CC2)C3F)CC1.CCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C40H69FO.C38H65FO/c1-3-5-7-9-11-13-31-15-19-33(20-16-31)35-23-27-39(28-24-35)37(41)40(38(39)42)29-25-36(26-30-40)34-21-17-32(18-22-34)14-12-10-8-6-4-2;1-3-5-7-9-11-29-13-17-31(18-14-29)33-21-25-37(26-22-33)35(39)38(36(37)40)27-23-34(24-28-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h31-37H,3-30H2,1-2H3;29-35H,3-28H2,1-2H3
InChIKeyURUQBBJXWJEHAO-UHFFFAOYSA-N
MW1141.92 g/mol
LogP24.41
Rot. Bonds26

About 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 161175913) has the molecular formula C78H134F2O2 and a molecular weight of 1141.92 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID161175913
Molecular FormulaC78H134F2O2
Molecular Weight1141.92 g/mol
Exact Mass1141.04
IUPAC Name7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCC)CC4)CC2)C3F)CC1.CCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C40H69FO.C38H65FO/c1-3-5-7-9-11-13-31-15-19-33(20-16-31)35-23-27-39(28-24-35)37(41)40(38(39)42)29-25-36(26-30-40)34-21-17-32(18-22-34)14-12-10-8-6-4-2;1-3-5-7-9-11-29-13-17-31(18-14-29)33-21-25-37(26-22-33)35(39)38(36(37)40)27-23-34(24-28-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h31-37H,3-30H2,1-2H3;29-35H,3-28H2,1-2H3
InChIKeyURUQBBJXWJEHAO-UHFFFAOYSA-N
XLogP24.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.92
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
11-(4-heptylcyclohexyl)-3-pentyldispiro[5.1.58.16]tetradecan-14-one
CID 18633703
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633579

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 161175913) is 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCC)CC4)CC2)C3F)CC1.CCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is URUQBBJXWJEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69FO.C38H65FO/c1-3-5-7-9-11-13-31-15-19-33(20-16-31)35-23-27-39(28-24-35)37(41)40(38(39)42)29-25-36(26-30-40)34-21-17-32(18-22-34)14-12-10-8-6-4-2;1-3-5-7-9-11-29-13-17-31(18-14-29)33-21-25-37(26-22-33)35(39)38(36(37)40)27-23-34(24-28-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h31-37H,3-30H2,1-2H3;29-35H,3-28H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 1141.92 g/mol, XLogP of 24.41, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 161175913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).