2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline

C58H34N6S2 — CID 171905077

IUPAC2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline
SMILESc1cnc2c(c1)c1nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)c(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)nc1c1cccnc12
InChIInChI=1S/C58H34N6S2/c1-5-17-45-39(11-1)40-12-2-6-18-46(40)63(45)37-25-21-35(22-26-37)49-29-31-51(65-49)57-58(62-56-44-16-10-34-60-54(44)53-43(55(56)61-57)15-9-33-59-53)52-32-30-50(66-52)36-23-27-38(28-24-36)64-47-19-7-3-13-41(47)42-14-4-8-20-48(42)64/h1-34H
InChIKeyBPXQNUUVKWVLMC-UHFFFAOYSA-N
MW879.09 g/mol
LogP15.71
Rot. Bonds6

About 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline

2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline (PubChem CID 171905077) has the molecular formula C58H34N6S2 and a molecular weight of 879.09 g/mol. Its IUPAC name is 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline.

Molecular Properties

Compound Name2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline
PubChem CID171905077
Molecular FormulaC58H34N6S2
Molecular Weight879.09 g/mol
Exact Mass878.23
IUPAC Name2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline
SMILESc1cnc2c(c1)c1nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)c(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)nc1c1cccnc12
InChIInChI=1S/C58H34N6S2/c1-5-17-45-39(11-1)40-12-2-6-18-46(40)63(45)37-25-21-35(22-26-37)49-29-31-51(65-49)57-58(62-56-44-16-10-34-60-54(44)53-43(55(56)61-57)15-9-33-59-53)52-32-30-50(66-52)36-23-27-38(28-24-36)64-47-19-7-3-13-41(47)42-14-4-8-20-48(42)64/h1-34H
InChIKeyBPXQNUUVKWVLMC-UHFFFAOYSA-N
XLogP15.71
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.09
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-Thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539239
1-Thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539331
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
2,3-Bis(thiophen-2-yl)pyrazine[2,3-f][1,10]phenanthroline
CID 21304148
4,9-Di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
4,7-Di(9H-carbazol-9-yl)-1,10-phenanthroline
CID 71721473
5-[2,5-Di (thiophen-2-yl)-1h-pyrrol-1-yl]-1,10-phenanthroline
CID 73507538
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981097

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline?
The IUPAC name of 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline (CID 171905077) is 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline.
What is the SMILES notation for 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline?
The canonical SMILES for 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline is c1cnc2c(c1)c1nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)c(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)nc1c1cccnc12.
What is the InChIKey of 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline?
The InChIKey is BPXQNUUVKWVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6S2/c1-5-17-45-39(11-1)40-12-2-6-18-46(40)63(45)37-25-21-35(22-26-37)49-29-31-51(65-49)57-58(62-56-44-16-10-34-60-54(44)53-43(55(56)61-57)15-9-33-59-53)52-32-30-50(66-52)36-23-27-38(28-24-36)64-47-19-7-3-13-41(47)42-14-4-8-20-48(42)64/h1-34H.
What are the key properties of 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline?
2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline has a molecular weight of 879.09 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 171905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).