2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran

C57H36OS — CID 121421024

IUPAC2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
SMILESCC1(C)c2ccc(-c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)cc5c4c3)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C57H36OS/c1-57(2)48-26-23-34(31-47(48)55-37-13-4-3-12-33(37)22-27-49(55)57)35-24-28-50-45(30-35)46-32-36(25-29-51(46)58-50)53-39-15-5-7-17-41(39)54(42-18-8-6-16-40(42)53)44-20-11-19-43-38-14-9-10-21-52(38)59-56(43)44/h3-32H,1-2H3
InChIKeyVLLBCOLQMGTROA-UHFFFAOYSA-N
MW768.98 g/mol
LogP16.72
Rot. Bonds3

About 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran

2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran (PubChem CID 121421024) has the molecular formula C57H36OS and a molecular weight of 768.98 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran.

Molecular Properties

Compound Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
PubChem CID121421024
Molecular FormulaC57H36OS
Molecular Weight768.98 g/mol
Exact Mass768.25
IUPAC Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran
SMILESCC1(C)c2ccc(-c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)cc5c4c3)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C57H36OS/c1-57(2)48-26-23-34(31-47(48)55-37-13-4-3-12-33(37)22-27-49(55)57)35-24-28-50-45(30-35)46-32-36(25-29-51(46)58-50)53-39-15-5-7-17-41(39)54(42-18-8-6-16-40(42)53)44-20-11-19-43-38-14-9-10-21-52(38)59-56(43)44/h3-32H,1-2H3
InChIKeyVLLBCOLQMGTROA-UHFFFAOYSA-N
XLogP16.72
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.98
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(7,7-dimethylbenzo[c]fluoren-10-yl)-8-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 121421003
2-[4-[10-(7,7-dimethylbenzo[c]fluoren-10-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 121420972
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]benzo[b]fluorene
CID 158461612
4-[10-(11,11-dimethylbenzo[b]fluoren-3-yl)anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 160549896
18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190031
9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-naphthalen-1-ylanthracene;9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-phenylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-(4-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 163714376
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
2-[3-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 159493437
2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122426146
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
2-[10-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]anthracen-9-yl]dibenzofuran;7,7-dimethyl-11-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 157414315

Frequently Asked Questions

What is the IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran?
The IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran (CID 121421024) is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran.
What is the SMILES notation for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran?
The canonical SMILES for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran is CC1(C)c2ccc(-c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)cc5c4c3)cc2-c2c1ccc1ccccc21.
What is the InChIKey of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran?
The InChIKey is VLLBCOLQMGTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36OS/c1-57(2)48-26-23-34(31-47(48)55-37-13-4-3-12-33(37)22-27-49(55)57)35-24-28-50-45(30-35)46-32-36(25-29-51(46)58-50)53-39-15-5-7-17-41(39)54(42-18-8-6-16-40(42)53)44-20-11-19-43-38-14-9-10-21-52(38)59-56(43)44/h3-32H,1-2H3.
What are the key properties of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran?
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran has a molecular weight of 768.98 g/mol, XLogP of 16.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzofuran is sourced from PubChem (CID 121421024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).