3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene

C62H50S — CID 144613576

IUPAC3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene
SMILESCC(c1ccc2c(c1)C(C)(C)c1cc(CCC3c4ccccc4-c4c(-c5ccccc5)cccc43)c3ccccc3c1-2)C(Cc1ccccc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C62H50S/c1-39(55(35-40-17-6-4-7-18-40)44-31-33-50-49-23-14-15-28-58(49)63-59(50)38-44)42-29-34-54-56(36-42)62(2,3)57-37-43(45-21-10-12-24-51(45)61(54)57)30-32-48-47-22-11-13-25-52(47)60-46(26-16-27-53(48)60)41-19-8-5-9-20-41/h4-29,31,33-34,36-39,48,55H,30,32,35H2,1-3H3
InChIKeySMYZIDKZGYGUIG-UHFFFAOYSA-N
MW827.15 g/mol
LogP17.06
Rot. Bonds9

About 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene

3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene (PubChem CID 144613576) has the molecular formula C62H50S and a molecular weight of 827.15 g/mol. Its IUPAC name is 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene
PubChem CID144613576
Molecular FormulaC62H50S
Molecular Weight827.15 g/mol
Exact Mass826.36
IUPAC Name3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene
SMILESCC(c1ccc2c(c1)C(C)(C)c1cc(CCC3c4ccccc4-c4c(-c5ccccc5)cccc43)c3ccccc3c1-2)C(Cc1ccccc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C62H50S/c1-39(55(35-40-17-6-4-7-18-40)44-31-33-50-49-23-14-15-28-58(49)63-59(50)38-44)42-29-34-54-56(36-42)62(2,3)57-37-43(45-21-10-12-24-51(45)61(54)57)30-32-48-47-22-11-13-25-52(47)60-46(26-16-27-53(48)60)41-19-8-5-9-20-41/h4-29,31,33-34,36-39,48,55H,30,32,35H2,1-3H3
InChIKeySMYZIDKZGYGUIG-UHFFFAOYSA-N
XLogP17.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.15
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-[3-[5-[3-(3-fluorophenyl)-3-(4-methylphenyl)propyl]-7,7-dimethylbenzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]-6H-benzo[c]thiochromene
CID 144614284
5-[3-(9,10-dihydrophenanthren-2-yl)-3-phenylpropyl]-7,7-dimethyl-9-[4-(2-methyl-5-naphthalen-1-ylphenyl)-3-phenylbutan-2-yl]benzo[c]fluorene
CID 144614441
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[2-[(9S)-4-phenyl-9H-fluoren-9-yl]ethyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006795
3-[3-(9,9-dimethylfluoren-2-yl)-4-(2-phenylphenyl)butan-2-yl]-6-[3-(9,9-dimethylfluoren-2-yl)-2-(2-phenylphenyl)butyl]-9,9'-spirobi[fluorene]
CID 123592677
2-dibenzothiophen-3-yl-4-phenyl-6-[4-[1-[2-(4,9,9-trimethylfluoren-3-yl)phenyl]butan-2-yl]phenyl]-1,3,5-triazine
CID 166875172
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]dibenzothiophene
CID 121287741
2-[4-[3-[9-(3-dibenzofuran-2-yl-4-phenylbutan-2-yl)-7,7-diphenylbenzo[c]fluoren-5-yl]-1-(4-methylphenyl)propyl]phenyl]pyridine
CID 144613859
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130213397
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 163519778

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene?
The IUPAC name of 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene (CID 144613576) is 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene.
What is the SMILES notation for 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene?
The canonical SMILES for 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene is CC(c1ccc2c(c1)C(C)(C)c1cc(CCC3c4ccccc4-c4c(-c5ccccc5)cccc43)c3ccccc3c1-2)C(Cc1ccccc1)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene?
The InChIKey is SMYZIDKZGYGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50S/c1-39(55(35-40-17-6-4-7-18-40)44-31-33-50-49-23-14-15-28-58(49)63-59(50)38-44)42-29-34-54-56(36-42)62(2,3)57-37-43(45-21-10-12-24-51(45)61(54)57)30-32-48-47-22-11-13-25-52(47)60-46(26-16-27-53(48)60)41-19-8-5-9-20-41/h4-29,31,33-34,36-39,48,55H,30,32,35H2,1-3H3.
What are the key properties of 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene?
3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene has a molecular weight of 827.15 g/mol, XLogP of 17.06, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7,7-dimethyl-5-[2-(4-phenyl-9H-fluoren-9-yl)ethyl]benzo[g]fluoren-9-yl]-1-phenylbutan-2-yl]dibenzothiophene is sourced from PubChem (CID 144613576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).