3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C49H34N2S — CID 129075587

IUPAC3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)C2=C(CCC(c3ccc4sc5ccccc5c4c3)=C2)c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C49H34N2S/c1-49(2)42-26-32(19-22-36(42)37-23-20-33(27-43(37)49)31-21-24-46-41(25-31)38-11-7-8-14-45(38)52-46)29-15-17-30(18-16-29)44-28-50-47-39-12-5-3-9-34(39)35-10-4-6-13-40(35)48(47)51-44/h3-19,21-22,24-28H,20,23H2,1-2H3
InChIKeyZXEDDNFKTDDGMO-UHFFFAOYSA-N
MW682.89 g/mol
LogP13.56
Rot. Bonds3

About 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075587) has the molecular formula C49H34N2S and a molecular weight of 682.89 g/mol. Its IUPAC name is 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129075587
Molecular FormulaC49H34N2S
Molecular Weight682.89 g/mol
Exact Mass682.24
IUPAC Name3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)C2=C(CCC(c3ccc4sc5ccccc5c4c3)=C2)c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C49H34N2S/c1-49(2)42-26-32(19-22-36(42)37-23-20-33(27-43(37)49)31-21-24-46-41(25-31)38-11-7-8-14-45(38)52-46)29-15-17-30(18-16-29)44-28-50-47-39-12-5-3-9-34(39)35-10-4-6-13-40(35)48(47)51-44/h3-19,21-22,24-28H,20,23H2,1-2H3
InChIKeyZXEDDNFKTDDGMO-UHFFFAOYSA-N
XLogP13.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 513.56
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

3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075586
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063289
3-[4-[7-(4-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075941
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
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
CID 58410390
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine;3-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-2-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
CID 162248039

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 129075587) is 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC1(C)C2=C(CCC(c3ccc4sc5ccccc5c4c3)=C2)c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc21.
What is the InChIKey of 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is ZXEDDNFKTDDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S/c1-49(2)42-26-32(19-22-36(42)37-23-20-33(27-43(37)49)31-21-24-46-41(25-31)38-11-7-8-14-45(38)52-46)29-15-17-30(18-16-29)44-28-50-47-39-12-5-3-9-34(39)35-10-4-6-13-40(35)48(47)51-44/h3-19,21-22,24-28H,20,23H2,1-2H3.
What are the key properties of 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 682.89 g/mol, XLogP of 13.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).