3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene

C38H38S — CID 170925001

IUPAC3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc2sc3c(-c4ccccc4)cccc3c12
InChIInChI=1S/C38H38S/c1-37(2,3)33-19-29(20-34-35(33)32-11-7-10-31(36(32)39-34)28-8-5-4-6-9-28)27-12-14-30(15-13-27)38-21-24-16-25(22-38)18-26(17-24)23-38/h4-15,19-20,24-26H,16-18,21-23H2,1-3H3
InChIKeyDSJWVKWZXAOQRR-UHFFFAOYSA-N
MW526.79 g/mol
LogP11.15
Rot. Bonds3

About 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene

3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene (PubChem CID 170925001) has the molecular formula C38H38S and a molecular weight of 526.79 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene.

Molecular Properties

Compound Name3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene
PubChem CID170925001
Molecular FormulaC38H38S
Molecular Weight526.79 g/mol
Exact Mass526.27
IUPAC Name3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene
SMILESCC(C)(C)c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc2sc3c(-c4ccccc4)cccc3c12
InChIInChI=1S/C38H38S/c1-37(2,3)33-19-29(20-34-35(33)32-11-7-10-31(36(32)39-34)28-8-5-4-6-9-28)27-12-14-30(15-13-27)38-21-24-16-25(22-38)18-26(17-24)23-38/h4-15,19-20,24-26H,16-18,21-23H2,1-3H3
InChIKeyDSJWVKWZXAOQRR-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
N-[4-(1-adamantyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 169028373
N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine
CID 176624759
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
N-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 130197529
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
CID 169054811
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene?
The IUPAC name of 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene (CID 170925001) is 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene.
What is the SMILES notation for 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene?
The canonical SMILES for 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene is CC(C)(C)c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc2sc3c(-c4ccccc4)cccc3c12.
What is the InChIKey of 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene?
The InChIKey is DSJWVKWZXAOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38S/c1-37(2,3)33-19-29(20-34-35(33)32-11-7-10-31(36(32)39-34)28-8-5-4-6-9-28)27-12-14-30(15-13-27)38-21-24-16-25(22-38)18-26(17-24)23-38/h4-15,19-20,24-26H,16-18,21-23H2,1-3H3.
What are the key properties of 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene?
3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene has a molecular weight of 526.79 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene is sourced from PubChem (CID 170925001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).