4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene

C43H38S — CID 155017057

IUPAC4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene
SMILESCC1(C)c2cc(-c3ccc(C4=CCCC5C6=C(C=CCC6)SC45)cc3)ccc2-c2c1cc(C1=CCCC=C1)c1ccccc21
InChIInChI=1S/C43H38S/c1-43(2)38-25-30(27-19-21-29(22-20-27)31-16-10-17-35-33-14-8-9-18-40(33)44-42(31)35)23-24-36(38)41-34-15-7-6-13-32(34)37(26-39(41)43)28-11-4-3-5-12-28/h4,6-7,9,11-13,15-16,18-26,35,42H,3,5,8,10,14,17H2,1-2H3
InChIKeySSNNVNRXLKNLNV-UHFFFAOYSA-N
MW586.84 g/mol
LogP12.06
Rot. Bonds3

About 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene

4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene (PubChem CID 155017057) has the molecular formula C43H38S and a molecular weight of 586.84 g/mol. Its IUPAC name is 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene.

Molecular Properties

Compound Name4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene
PubChem CID155017057
Molecular FormulaC43H38S
Molecular Weight586.84 g/mol
Exact Mass586.27
IUPAC Name4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene
SMILESCC1(C)c2cc(-c3ccc(C4=CCCC5C6=C(C=CCC6)SC45)cc3)ccc2-c2c1cc(C1=CCCC=C1)c1ccccc21
InChIInChI=1S/C43H38S/c1-43(2)38-25-30(27-19-21-29(22-20-27)31-16-10-17-35-33-14-8-9-18-40(33)44-42(31)35)23-24-36(38)41-34-15-7-6-13-32(34)37(26-39(41)43)28-11-4-3-5-12-28/h4,6-7,9,11-13,15-16,18-26,35,42H,3,5,8,10,14,17H2,1-2H3
InChIKeySSNNVNRXLKNLNV-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene?
The IUPAC name of 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene (CID 155017057) is 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene.
What is the SMILES notation for 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene?
The canonical SMILES for 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene is CC1(C)c2cc(-c3ccc(C4=CCCC5C6=C(C=CCC6)SC45)cc3)ccc2-c2c1cc(C1=CCCC=C1)c1ccccc21.
What is the InChIKey of 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene?
The InChIKey is SSNNVNRXLKNLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38S/c1-43(2)38-25-30(27-19-21-29(22-20-27)31-16-10-17-35-33-14-8-9-18-40(33)44-42(31)35)23-24-36(38)41-34-15-7-6-13-32(34)37(26-39(41)43)28-11-4-3-5-12-28/h4,6-7,9,11-13,15-16,18-26,35,42H,3,5,8,10,14,17H2,1-2H3.
What are the key properties of 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene?
4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene has a molecular weight of 586.84 g/mol, XLogP of 12.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyclohexa-1,5-dien-1-yl-7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-1,2,4a,8,9,9b-hexahydrodibenzothiophene is sourced from PubChem (CID 155017057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).