3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine

C66H40N2S — CID 129063234

IUPAC3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3cnc4c5ccc(-c6ccc7ccccc7c6)cc5c5cc(-c6ccc7ccccc7c6)ccc5c4n3)c2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C66H40N2S/c1-3-13-43-33-49(27-25-41(43)11-1)51-29-31-57-60(38-51)61-39-52(50-28-26-42-12-2-4-14-44(42)34-50)30-32-58(61)65-64(57)67-40-62(68-65)54-20-9-18-48(37-54)46-16-7-15-45(35-46)47-17-8-19-53(36-47)55-22-10-23-59-56-21-5-6-24-63(56)69-66(55)59/h1-40H
InChIKeyPXSWNOXJUANAKA-UHFFFAOYSA-N
MW893.13 g/mol
LogP18.61
Rot. Bonds6

About 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine

3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine (PubChem CID 129063234) has the molecular formula C66H40N2S and a molecular weight of 893.13 g/mol. Its IUPAC name is 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
PubChem CID129063234
Molecular FormulaC66H40N2S
Molecular Weight893.13 g/mol
Exact Mass892.29
IUPAC Name3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3cnc4c5ccc(-c6ccc7ccccc7c6)cc5c5cc(-c6ccc7ccccc7c6)ccc5c4n3)c2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C66H40N2S/c1-3-13-43-33-49(27-25-41(43)11-1)51-29-31-57-60(38-51)61-39-52(50-28-26-42-12-2-4-14-44(42)34-50)30-32-58(61)65-64(57)67-40-62(68-65)54-20-9-18-48(37-54)46-16-7-15-45(35-46)47-17-8-19-53(36-47)55-22-10-23-59-56-21-5-6-24-63(56)69-66(55)59/h1-40H
InChIKeyPXSWNOXJUANAKA-UHFFFAOYSA-N
XLogP18.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.13
LogP ≤ 518.61
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

N-[5-(1-benzothiophen-2-yl)quinolin-8-yl]-4-methylbenzenesulfonamide
CID 118873485
4-(1-benzothiophen-2-yl)-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 11552186
[1]Benzothieno[2,3-c]naphtho[2,1-f]quinoline
CID 639273
[1]Benzothieno[2,3-c]naphtho[1,2-g]quinoline
CID 640638
Phenanthro[9',10':4,5]thieno[2,3-c]quinoline
CID 640643
[1]Benzothieno[2,3-c]naphtho[1,2-f]quinoline
CID 1779953
4,7-Bis(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
CID 21030437
Pyreno[4,5-b]thieno[3,4-e]pyrazine
CID 59301862
5,6-Dithienyl-1,10-phenanthroline
CID 66704234
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
Dibenzo[f,h]thieno[3,4-b]quinoxaline
CID 91546480
3-[7-(2-Dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063093

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine (CID 129063234) is 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cnc4c5ccc(-c6ccc7ccccc7c6)cc5c5cc(-c6ccc7ccccc7c6)ccc5c4n3)c2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.
What is the InChIKey of 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?
The InChIKey is PXSWNOXJUANAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S/c1-3-13-43-33-49(27-25-41(43)11-1)51-29-31-57-60(38-51)61-39-52(50-28-26-42-12-2-4-14-44(42)34-50)30-32-58(61)65-64(57)67-40-62(68-65)54-20-9-18-48(37-54)46-16-7-15-45(35-46)47-17-8-19-53(36-47)55-22-10-23-59-56-21-5-6-24-63(56)69-66(55)59/h1-40H.
What are the key properties of 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine?
3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine has a molecular weight of 893.13 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).