5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene

C27H22S — CID 164935343

IUPAC5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene
SMILESCc1cc2cc(-c3c(C)c(C)c(-c4ccccc4)c4ccccc34)ccc2s1
InChIInChI=1S/C27H22S/c1-17-15-22-16-21(13-14-25(22)28-17)27-19(3)18(2)26(20-9-5-4-6-10-20)23-11-7-8-12-24(23)27/h4-16H,1-3H3
InChIKeyBBNFDFFLYVBKIE-UHFFFAOYSA-N
MW378.54 g/mol
LogP8.31
Rot. Bonds2

About 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene

5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene (PubChem CID 164935343) has the molecular formula C27H22S and a molecular weight of 378.54 g/mol. Its IUPAC name is 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene
PubChem CID164935343
Molecular FormulaC27H22S
Molecular Weight378.54 g/mol
Exact Mass378.14
IUPAC Name5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene
SMILESCc1cc2cc(-c3c(C)c(C)c(-c4ccccc4)c4ccccc34)ccc2s1
InChIInChI=1S/C27H22S/c1-17-15-22-16-21(13-14-25(22)28-17)27-19(3)18(2)26(20-9-5-4-6-10-20)23-11-7-8-12-24(23)27/h4-16H,1-3H3
InChIKeyBBNFDFFLYVBKIE-UHFFFAOYSA-N
XLogP8.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
9-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene
CID 59557532
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
10-methyl-2-naphthalen-2-yl-9-phenylanthracene
CID 144687142
9-naphthalen-2-yl-10-[7-[7-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]anthracene
CID 172546716
9-methyl-10-(4-phenylphenyl)anthracene
CID 58820618
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene?
The IUPAC name of 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene (CID 164935343) is 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene.
What is the SMILES notation for 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene?
The canonical SMILES for 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene is Cc1cc2cc(-c3c(C)c(C)c(-c4ccccc4)c4ccccc34)ccc2s1.
What is the InChIKey of 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene?
The InChIKey is BBNFDFFLYVBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22S/c1-17-15-22-16-21(13-14-25(22)28-17)27-19(3)18(2)26(20-9-5-4-6-10-20)23-11-7-8-12-24(23)27/h4-16H,1-3H3.
What are the key properties of 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene?
5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene has a molecular weight of 378.54 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-4-phenylnaphthalen-1-yl)-2-methyl-1-benzothiophene is sourced from PubChem (CID 164935343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).