8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene

C39H32S — CID 142406124

IUPAC8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
SMILESC=C/C=C\C=C/c1ccc(-c2cc3sc4c(c3cc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=CCC4)cc1
InChIInChI=1S/C39H32S/c1-4-5-6-7-12-26-17-19-27(20-18-26)33-25-38-34(31-14-9-11-16-37(31)40-38)24-32(33)28-21-22-30-29-13-8-10-15-35(29)39(2,3)36(30)23-28/h4-10,12-15,17-25H,1,11,16H2,2-3H3/b6-5-,12-7-
InChIKeyTWNQZWCMJHZVED-VZVVJSHISA-N
MW532.75 g/mol
LogP11.26
Rot. Bonds5

About 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene

8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene (PubChem CID 142406124) has the molecular formula C39H32S and a molecular weight of 532.75 g/mol. Its IUPAC name is 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene.

Molecular Properties

Compound Name8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
PubChem CID142406124
Molecular FormulaC39H32S
Molecular Weight532.75 g/mol
Exact Mass532.22
IUPAC Name8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
SMILESC=C/C=C\C=C/c1ccc(-c2cc3sc4c(c3cc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=CCC4)cc1
InChIInChI=1S/C39H32S/c1-4-5-6-7-12-26-17-19-27(20-18-26)33-25-38-34(31-14-9-11-16-37(31)40-38)24-32(33)28-21-22-30-29-13-8-10-15-35(29)39(2,3)36(30)23-28/h4-10,12-15,17-25H,1,11,16H2,2-3H3/b6-5-,12-7-
InChIKeyTWNQZWCMJHZVED-VZVVJSHISA-N
XLogP11.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyl-2-[4-[(E)-2-phenylethenyl]phenyl]fluorene
CID 59217045
9-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-3,4-dihydrophenanthrene
CID 143619795
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
1-[18-(6,7-dihydrodibenzothiophen-1-yl)-8,8,21,21-tetramethyl-5-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,11,13(24),14(22),15(20),16,18-decaenyl]dibenzothiophene
CID 163639611
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
2-dibenzothiophen-2-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(2-dibenzothiophen-2-yldibenzothiophen-3-yl)phenyl]-N,4-diphenylaniline;N-[4-(2-dibenzothiophen-2-yldibenzothiophen-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-dibenzothiophen-2-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;2-dibenzothiophen-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-amine;N-[4-[2-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 163755516
9-(9,9-dimethylfluoren-2-yl)-10-[4-[2-(4-phenylphenyl)ethenyl]phenyl]anthracene
CID 123439671
4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine
CID 118637808
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-(4-phenylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran-8-amine
CID 167144302
5-[(4E)-8-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-4-(4-phenylphenyl)-1,6-dihydro-1,3-diazocin-2-yl]-7,7-dimethyl-1,3-diphenylindeno[2,1-b]carbazole
CID 91027593
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891

Frequently Asked Questions

What is the IUPAC name of 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene?
The IUPAC name of 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene (CID 142406124) is 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene.
What is the SMILES notation for 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene?
The canonical SMILES for 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene is C=C/C=C\C=C/c1ccc(-c2cc3sc4c(c3cc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=CCC4)cc1.
What is the InChIKey of 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene?
The InChIKey is TWNQZWCMJHZVED-VZVVJSHISA-N. The full InChI is InChI=1S/C39H32S/c1-4-5-6-7-12-26-17-19-27(20-18-26)33-25-38-34(31-14-9-11-16-37(31)40-38)24-32(33)28-21-22-30-29-13-8-10-15-35(29)39(2,3)36(30)23-28/h4-10,12-15,17-25H,1,11,16H2,2-3H3/b6-5-,12-7-.
What are the key properties of 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene?
8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene has a molecular weight of 532.75 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene is sourced from PubChem (CID 142406124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).