3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C59H34N2S — CID 58410048

IUPAC3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C59H34N2S/c1-3-19-46-40(14-1)41-15-2-4-20-47(41)58-57(46)60-34-54(61-58)39-13-11-12-35(30-39)36-25-28-55-48(31-36)49-32-37(26-29-56(49)62-55)38-24-27-45-44-18-7-10-23-52(44)59(53(45)33-38)50-21-8-5-16-42(50)43-17-6-9-22-51(43)59/h1-34H
InChIKeyHWFKTQFKUOIYOE-UHFFFAOYSA-N
MW803.00 g/mol
LogP15.65
Rot. Bonds3

About 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410048) has the molecular formula C59H34N2S and a molecular weight of 803.00 g/mol. Its IUPAC name is 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410048
Molecular FormulaC59H34N2S
Molecular Weight803.00 g/mol
Exact Mass802.24
IUPAC Name3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C59H34N2S/c1-3-19-46-40(14-1)41-15-2-4-20-47(41)58-57(46)60-34-54(61-58)39-13-11-12-35(30-39)36-25-28-55-48(31-36)49-32-37(26-29-56(49)62-55)38-24-27-45-44-18-7-10-23-52(44)59(53(45)33-38)50-21-8-5-16-42(50)43-17-6-9-22-51(43)59/h1-34H
InChIKeyHWFKTQFKUOIYOE-UHFFFAOYSA-N
XLogP15.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[1]Benzothieno[2,3-c]naphtho[1,2-f]quinoline
CID 1779953
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
Dithienobenzoquinoxaline
CID 129856263
5-Thiophen-2-ylbenzo[f]quinoxaline
CID 132529337
7-Methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
CID 58500504
N-(4-fluorophenyl)-N-(4-pyreno[1,2-b]pyridin-1-ylphenyl)dibenzothiophen-3-amine
CID 89296837
4-(18-fluoro-3-thia-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-N,N-diphenylaniline
CID 89891072
2-(4-Dibenzothiophen-2-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
CID 90050098
2-(4-Dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
CID 90050102
2-[3,5-Di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050104
2-[3,5-Di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050108
22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250088

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 58410048) is 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3sc4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.
What is the InChIKey of 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is HWFKTQFKUOIYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N2S/c1-3-19-46-40(14-1)41-15-2-4-20-47(41)58-57(46)60-34-54(61-58)39-13-11-12-35(30-39)36-25-28-55-48(31-36)49-32-37(26-29-56(49)62-55)38-24-27-45-44-18-7-10-23-52(44)59(53(45)33-38)50-21-8-5-16-42(50)43-17-6-9-22-51(43)59/h1-34H.
What are the key properties of 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 803.00 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).