1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene

C30H36S — CID 59348400

IUPAC1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene
SMILESCc1c(C)c(C)c(-c2c(C)c(C)c3c(sc4c(C)c(C)c(C)c(C)c43)c2C)c(C)c1C
InChIInChI=1S/C30H36S/c1-13-14(2)18(6)25(19(7)15(13)3)26-21(9)22(10)28-27-20(8)16(4)17(5)23(11)29(27)31-30(28)24(26)12/h1-12H3
InChIKeyVOMTVRHBAJUIOV-UHFFFAOYSA-N
MW428.69 g/mol
LogP9.42
Rot. Bonds1

About 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene

1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene (PubChem CID 59348400) has the molecular formula C30H36S and a molecular weight of 428.69 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene
PubChem CID59348400
Molecular FormulaC30H36S
Molecular Weight428.69 g/mol
Exact Mass428.25
IUPAC Name1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene
SMILESCc1c(C)c(C)c(-c2c(C)c(C)c3c(sc4c(C)c(C)c(C)c(C)c43)c2C)c(C)c1C
InChIInChI=1S/C30H36S/c1-13-14(2)18(6)25(19(7)15(13)3)26-21(9)22(10)28-27-20(8)16(4)17(5)23(11)29(27)31-30(28)24(26)12/h1-12H3
InChIKeyVOMTVRHBAJUIOV-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene?
The IUPAC name of 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene (CID 59348400) is 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene.
What is the SMILES notation for 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene?
The canonical SMILES for 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene is Cc1c(C)c(C)c(-c2c(C)c(C)c3c(sc4c(C)c(C)c(C)c(C)c43)c2C)c(C)c1C.
What is the InChIKey of 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene?
The InChIKey is VOMTVRHBAJUIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36S/c1-13-14(2)18(6)25(19(7)15(13)3)26-21(9)22(10)28-27-20(8)16(4)17(5)23(11)29(27)31-30(28)24(26)12/h1-12H3.
What are the key properties of 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene?
1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene has a molecular weight of 428.69 g/mol, XLogP of 9.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,8,9-heptamethyl-7-(2,3,4,5,6-pentamethylphenyl)dibenzothiophene is sourced from PubChem (CID 59348400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).