1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene

C52H89ClS — CID 170271485

IUPAC1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene
SMILESCCCCCCC(C)C(CCCCCCCc1ccc(C(C)(C)C)cc1)SC(CCCCCCCc1ccc(C(C)(C)C)c(Cl)c1)C(C)CCCCCC
InChIInChI=1S/C52H89ClS/c1-11-13-15-23-29-42(3)49(33-27-21-17-19-25-31-44-35-38-46(39-36-44)51(5,6)7)54-50(43(4)30-24-16-14-12-2)34-28-22-18-20-26-32-45-37-40-47(48(53)41-45)52(8,9)10/h35-43,49-50H,11-34H2,1-10H3
InChIKeyRRTWVTROYQFTPK-UHFFFAOYSA-N
MW781.80 g/mol
LogP18.08
Rot. Bonds30

About 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene

1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene (PubChem CID 170271485) has the molecular formula C52H89ClS and a molecular weight of 781.80 g/mol. Its IUPAC name is 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene
PubChem CID170271485
Molecular FormulaC52H89ClS
Molecular Weight781.80 g/mol
Exact Mass780.64
IUPAC Name1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene
SMILESCCCCCCC(C)C(CCCCCCCc1ccc(C(C)(C)C)cc1)SC(CCCCCCCc1ccc(C(C)(C)C)c(Cl)c1)C(C)CCCCCC
InChIInChI=1S/C52H89ClS/c1-11-13-15-23-29-42(3)49(33-27-21-17-19-25-31-44-35-38-46(39-36-44)51(5,6)7)54-50(43(4)30-24-16-14-12-2)34-28-22-18-20-26-32-45-37-40-47(48(53)41-45)52(8,9)10/h35-43,49-50H,11-34H2,1-10H3
InChIKeyRRTWVTROYQFTPK-UHFFFAOYSA-N
XLogP18.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.80
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene 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

1-tert-butyl-4-undecylbenzene
CID 162402478
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
CID 88523928
2-chloro-4-heptylaniline
CID 21161447
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
2-tert-butyl-4-pentylphenol
CID 19933254
1-(4-tert-butylphenyl)octan-2-amine
CID 115842872
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene?
The IUPAC name of 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene (CID 170271485) is 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene.
What is the SMILES notation for 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene?
The canonical SMILES for 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene is CCCCCCC(C)C(CCCCCCCc1ccc(C(C)(C)C)cc1)SC(CCCCCCCc1ccc(C(C)(C)C)c(Cl)c1)C(C)CCCCCC.
What is the InChIKey of 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene?
The InChIKey is RRTWVTROYQFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H89ClS/c1-11-13-15-23-29-42(3)49(33-27-21-17-19-25-31-44-35-38-46(39-36-44)51(5,6)7)54-50(43(4)30-24-16-14-12-2)34-28-22-18-20-26-32-45-37-40-47(48(53)41-45)52(8,9)10/h35-43,49-50H,11-34H2,1-10H3.
What are the key properties of 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene?
1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene has a molecular weight of 781.80 g/mol, XLogP of 18.08, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[8-[1-(4-tert-butylphenyl)-9-methylpentadecan-8-yl]sulfanyl-9-methylpentadecyl]-2-chlorobenzene is sourced from PubChem (CID 170271485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).