1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene

C34H21ClS — CID 171588864

IUPAC1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4ccc(-c5cc(Cl)cc6ccccc56)cc4-c4ccccc4)c32)c1[2H]
InChIInChI=1S/C34H21ClS/c35-25-19-23-11-4-5-12-26(23)31(21-25)24-17-18-27(30(20-24)22-9-2-1-3-10-22)28-14-8-16-33-34(28)29-13-6-7-15-32(29)36-33/h1-21H/i6D,7D,8D,13D,14D,15D,16D
InChIKeyULIXCVDBQXTCKP-NZWFZQGGSA-N
MW504.10 g/mol
LogP10.86
Rot. Bonds3

About 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene

1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene (PubChem CID 171588864) has the molecular formula C34H21ClS and a molecular weight of 504.10 g/mol. Its IUPAC name is 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene.

Molecular Properties

Compound Name1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene
PubChem CID171588864
Molecular FormulaC34H21ClS
Molecular Weight504.10 g/mol
Exact Mass503.15
IUPAC Name1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4ccc(-c5cc(Cl)cc6ccccc56)cc4-c4ccccc4)c32)c1[2H]
InChIInChI=1S/C34H21ClS/c35-25-19-23-11-4-5-12-26(23)31(21-25)24-17-18-27(30(20-24)22-9-2-1-3-10-22)28-14-8-16-33-34(28)29-13-6-7-15-32(29)36-33/h1-21H/i6D,7D,8D,13D,14D,15D,16D
InChIKeyULIXCVDBQXTCKP-NZWFZQGGSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.10
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168767379
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748625
3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene
CID 177107425
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279960
3-chloro-7-naphthalen-1-yl-1-phenylnaphthalene
CID 169040011
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 171057050
2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
1-(4-chloro-2-phenylphenyl)naphthalene
CID 163255490
2-dibenzofuran-3-yl-4-phenyl-6-[2,3,4,6-tetradeuterio-5-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748628

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene?
The IUPAC name of 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene (CID 171588864) is 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene.
What is the SMILES notation for 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene?
The canonical SMILES for 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4ccc(-c5cc(Cl)cc6ccccc56)cc4-c4ccccc4)c32)c1[2H].
What is the InChIKey of 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene?
The InChIKey is ULIXCVDBQXTCKP-NZWFZQGGSA-N. The full InChI is InChI=1S/C34H21ClS/c35-25-19-23-11-4-5-12-26(23)31(21-25)24-17-18-27(30(20-24)22-9-2-1-3-10-22)28-14-8-16-33-34(28)29-13-6-7-15-32(29)36-33/h1-21H/i6D,7D,8D,13D,14D,15D,16D.
What are the key properties of 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene?
1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene has a molecular weight of 504.10 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloronaphthalen-1-yl)-2-phenylphenyl]-2,3,4,6,7,8,9-heptadeuteriodibenzothiophene is sourced from PubChem (CID 171588864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).