10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C55H36N2S — CID 129063281

IUPAC10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)cc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C55H36N2S/c1-55(2)49-31-38(21-24-42(49)43-25-23-39(32-50(43)55)40-14-8-15-47-44-12-5-6-16-51(44)58-54(40)47)36-10-7-9-35(29-36)33-17-19-34(20-18-33)37-22-26-46-48(30-37)41-11-3-4-13-45(41)52-53(46)57-28-27-56-52/h3-32H,1-2H3
InChIKeyNEWNXRSBAHMNCF-UHFFFAOYSA-N
MW756.97 g/mol
LogP15.28
Rot. Bonds4

About 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063281) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063281
Molecular FormulaC55H36N2S
Molecular Weight756.97 g/mol
Exact Mass756.26
IUPAC Name10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)cc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C55H36N2S/c1-55(2)49-31-38(21-24-42(49)43-25-23-39(32-50(43)55)40-14-8-15-47-44-12-5-6-16-51(44)58-54(40)47)36-10-7-9-35(29-36)33-17-19-34(20-18-33)37-22-26-46-48(30-37)41-11-3-4-13-45(41)52-53(46)57-28-27-56-52/h3-32H,1-2H3
InChIKeyNEWNXRSBAHMNCF-UHFFFAOYSA-N
XLogP15.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 515.28
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

10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063366
10-[4-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063291
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063281) is 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)cc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is NEWNXRSBAHMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S/c1-55(2)49-31-38(21-24-42(49)43-25-23-39(32-50(43)55)40-14-8-15-47-44-12-5-6-16-51(44)58-54(40)47)36-10-7-9-35(29-36)33-17-19-34(20-18-33)37-22-26-46-48(30-37)41-11-3-4-13-45(41)52-53(46)57-28-27-56-52/h3-32H,1-2H3.
What are the key properties of 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 756.97 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).