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

C49H32N2S — CID 129063093

IUPAC3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C49H32N2S/c1-49(2)42-26-29(31-12-3-4-13-32(31)40-19-11-20-41-37-16-9-10-21-45(37)52-48(40)41)22-24-35(42)36-25-23-30(27-43(36)49)44-28-50-46-38-17-7-5-14-33(38)34-15-6-8-18-39(34)47(46)51-44/h3-28H,1-2H3
InChIKeyPFUKUIIBDRJWSO-UHFFFAOYSA-N
MW680.88 g/mol
LogP13.61
Rot. Bonds3

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

3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063093) has the molecular formula C49H32N2S and a molecular weight of 680.88 g/mol. Its IUPAC name is 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129063093
Molecular FormulaC49H32N2S
Molecular Weight680.88 g/mol
Exact Mass680.23
IUPAC Name3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C49H32N2S/c1-49(2)42-26-29(31-12-3-4-13-32(31)40-19-11-20-41-37-16-9-10-21-45(37)52-48(40)41)22-24-35(42)36-25-23-30(27-43(36)49)44-28-50-46-38-17-7-5-14-33(38)34-15-6-8-18-39(34)47(46)51-44/h3-28H,1-2H3
InChIKeyPFUKUIIBDRJWSO-UHFFFAOYSA-N
XLogP13.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 513.61
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

CID 639273
CID 639273
CID 640638
CID 640638
CID 1779953
CID 1779953
CID 134848476
CID 134848476
CID 66704234
CID 66704234
CID 70867567
CID 70867567
CID 129063100
CID 129063100
CID 129063103
CID 129063103
CID 129063146
CID 129063146
CID 129063162
CID 129063162
CID 129063173
CID 129063173
CID 129063190
CID 129063190

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129063093) is 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3ccccc3-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is PFUKUIIBDRJWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S/c1-49(2)42-26-29(31-12-3-4-13-32(31)40-19-11-20-41-37-16-9-10-21-45(37)52-48(40)41)22-24-35(42)36-25-23-30(27-43(36)49)44-28-50-46-38-17-7-5-14-33(38)34-15-6-8-18-39(34)47(46)51-44/h3-28H,1-2H3.
What are the key properties of 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 680.88 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).