3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

C49H34N2S — CID 129076100

IUPAC3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4SC4CC=CC=C54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C49H34N2S/c1-49(2)42-26-31(29-18-20-30(21-19-29)33-15-9-16-41-38-12-7-8-17-45(38)52-48(33)41)22-24-36(42)37-25-23-32(27-43(37)49)44-28-50-46-39-13-5-3-10-34(39)35-11-4-6-14-40(35)47(46)51-44/h3-16,18-28,45H,17H2,1-2H3
InChIKeyUUQVZALXMCSRTE-UHFFFAOYSA-N
MW682.89 g/mol
LogP13.06
Rot. Bonds3

About 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129076100) has the molecular formula C49H34N2S and a molecular weight of 682.89 g/mol. Its IUPAC name is 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129076100
Molecular FormulaC49H34N2S
Molecular Weight682.89 g/mol
Exact Mass682.24
IUPAC Name3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4SC4CC=CC=C54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C49H34N2S/c1-49(2)42-26-31(29-18-20-30(21-19-29)33-15-9-16-41-38-12-7-8-17-45(38)52-48(33)41)22-24-36(42)37-25-23-32(27-43(37)49)44-28-50-46-39-13-5-3-10-34(39)35-11-4-6-14-40(35)47(46)51-44/h3-16,18-28,45H,17H2,1-2H3
InChIKeyUUQVZALXMCSRTE-UHFFFAOYSA-N
XLogP13.06
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 ≤ 513.06
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-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 118476850
3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063517
9,9-dimethyl-N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]fluoren-2-amine
CID 175703118
3-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410373
3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 129063368
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-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-[7-(4-carbazol-9-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063906
3-[4-[7-(3-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063570
3-[9,9-dimethyl-7-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129064197
3-[3-[4-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064194

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129076100) is 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4cccc5c4SC4CC=CC=C54)cc3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is UUQVZALXMCSRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S/c1-49(2)42-26-31(29-18-20-30(21-19-29)33-15-9-16-41-38-12-7-8-17-45(38)52-48(33)41)22-24-36(42)37-25-23-32(27-43(37)49)44-28-50-46-39-13-5-3-10-34(39)35-11-4-6-14-40(35)47(46)51-44/h3-16,18-28,45H,17H2,1-2H3.
What are the key properties of 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 682.89 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(5a,6-dihydrodibenzothiophen-4-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129076100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).