CID 88998500

C36H38BF3 — CID 88998500

IUPAC—
SMILES[B]Cc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/C)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H38BF3/c1-2-3-4-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)32-20-18-30(22-34(32)38)27-12-16-29(17-13-27)33-21-19-31(23-37)35(39)36(33)40/h2-3,12-14,16-22,24-26H,4-11,15,23H2,1H3/b3-2+
InChIKeySIOKQZNSEDWFAR-NSCUHMNNSA-N
MW538.51 g/mol
LogP10.45
Rot. Bonds8

About CID 88998500

CID 88998500 (PubChem CID 88998500) has the molecular formula C36H38BF3 and a molecular weight of 538.51 g/mol.

Molecular Properties

Compound NameCID 88998500
PubChem CID88998500
Molecular FormulaC36H38BF3
Molecular Weight538.51 g/mol
Exact Mass538.30
IUPAC Name—
SMILES[B]Cc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/C)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H38BF3/c1-2-3-4-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)32-20-18-30(22-34(32)38)27-12-16-29(17-13-27)33-21-19-31(23-37)35(39)36(33)40/h2-3,12-14,16-22,24-26H,4-11,15,23H2,1H3/b3-2+
InChIKeySIOKQZNSEDWFAR-NSCUHMNNSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
CID 77345707
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 77345719
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 77345625
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 77345723
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820

Frequently Asked Questions

What is the IUPAC name of CID 88998500?
The IUPAC name of CID 88998500 (CID 88998500) is not available.
What is the SMILES notation for CID 88998500?
The canonical SMILES for CID 88998500 is [B]Cc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CC/C=C/C)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of CID 88998500?
The InChIKey is SIOKQZNSEDWFAR-NSCUHMNNSA-N. The full InChI is InChI=1S/C36H38BF3/c1-2-3-4-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)32-20-18-30(22-34(32)38)27-12-16-29(17-13-27)33-21-19-31(23-37)35(39)36(33)40/h2-3,12-14,16-22,24-26H,4-11,15,23H2,1H3/b3-2+.
What are the key properties of CID 88998500?
CID 88998500 has a molecular weight of 538.51 g/mol, XLogP of 10.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998500 is sourced from PubChem (CID 88998500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).