CID 145411450

C46H70F2O6S3 — CID 145411450

IUPAC—
SMILESC=C(C=O)CO.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F.SSS
InChIInChI=1S/C38H56F2O2.2C4H6O2.H2S3/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3;2*1-4(2-5)3-6;1-3-2/h20-23,26-32H,4-19,24-25H2,1-3H3;2*2,6H,1,3H2;1-2H
InChIKeyRRYJGOJBMGSGRA-UHFFFAOYSA-N
MW853.26 g/mol
LogP11.76
Rot. Bonds20

About CID 145411450

CID 145411450 (PubChem CID 145411450) has the molecular formula C46H70F2O6S3 and a molecular weight of 853.26 g/mol.

Molecular Properties

Compound NameCID 145411450
PubChem CID145411450
Molecular FormulaC46H70F2O6S3
Molecular Weight853.26 g/mol
Exact Mass852.43
IUPAC Name—
SMILESC=C(C=O)CO.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F.SSS
InChIInChI=1S/C38H56F2O2.2C4H6O2.H2S3/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3;2*1-4(2-5)3-6;1-3-2/h20-23,26-32H,4-19,24-25H2,1-3H3;2*2,6H,1,3H2;1-2H
InChIKeyRRYJGOJBMGSGRA-UHFFFAOYSA-N
XLogP11.76
TPSA93.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.26
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 145411451
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411831
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411489
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
CID 142282317
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
CID 138529438
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148

Frequently Asked Questions

What is the IUPAC name of CID 145411450?
The IUPAC name of CID 145411450 (CID 145411450) is not available.
What is the SMILES notation for CID 145411450?
The canonical SMILES for CID 145411450 is C=C(C=O)CO.C=C(C=O)CO.CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F.SSS.
What is the InChIKey of CID 145411450?
The InChIKey is RRYJGOJBMGSGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56F2O2.2C4H6O2.H2S3/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3;2*1-4(2-5)3-6;1-3-2/h20-23,26-32H,4-19,24-25H2,1-3H3;2*2,6H,1,3H2;1-2H.
What are the key properties of CID 145411450?
CID 145411450 has a molecular weight of 853.26 g/mol, XLogP of 11.76, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145411450 is sourced from PubChem (CID 145411450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).