2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine

C55H44N2 — CID 166902209

IUPAC2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
SMILESCC1(C)c2cc3c(cc2-c2c(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)nc5-c5ccccc5)c4)cccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C55H44N2/c1-54(2)46-30-18-28-41(49(46)44-35-48-43(34-47(44)54)42-27-13-14-29-45(42)55(48)31-15-6-16-32-55)39-25-17-26-40(33-39)53-52(38-23-11-5-12-24-38)56-50(36-19-7-3-8-20-36)51(57-53)37-21-9-4-10-22-37/h3-5,7-14,17-30,33-35H,6,15-16,31-32H2,1-2H3
InChIKeyJPLXQKXFFDWXSA-UHFFFAOYSA-N
MW732.97 g/mol
LogP14.35
Rot. Bonds5

About 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine

2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine (PubChem CID 166902209) has the molecular formula C55H44N2 and a molecular weight of 732.97 g/mol. Its IUPAC name is 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine.

Molecular Properties

Compound Name2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
PubChem CID166902209
Molecular FormulaC55H44N2
Molecular Weight732.97 g/mol
Exact Mass732.35
IUPAC Name2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
SMILESCC1(C)c2cc3c(cc2-c2c(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)nc5-c5ccccc5)c4)cccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C55H44N2/c1-54(2)46-30-18-28-41(49(46)44-35-48-43(34-47(44)54)42-27-13-14-29-45(42)55(48)31-15-6-16-32-55)39-25-17-26-40(33-39)53-52(38-23-11-5-12-24-38)56-50(36-19-7-3-8-20-36)51(57-53)37-21-9-4-10-22-37/h3-5,7-14,17-30,33-35H,6,15-16,31-32H2,1-2H3
InChIKeyJPLXQKXFFDWXSA-UHFFFAOYSA-N
XLogP14.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5-triphenyl-6-[3-[3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]phenyl]pyrazine
CID 166902423
2-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
CID 166902546
CID 166902546
CID 166901869
CID 166901869
2,3,5-triphenyl-6-[3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]pyrazine
CID 166901883
12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
CID 164817979
2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 162443853
2-phenyl-4-(4-phenylphenyl)-6-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]-1,3,5-triazine
CID 166901559
2-[4-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 166902381
CID 166901834
CID 166901834
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160653174

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine?
The IUPAC name of 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine (CID 166902209) is 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine.
What is the SMILES notation for 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine?
The canonical SMILES for 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine is CC1(C)c2cc3c(cc2-c2c(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)nc5-c5ccccc5)c4)cccc21)C1(CCCCC1)c1ccccc1-3.
What is the InChIKey of 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine?
The InChIKey is JPLXQKXFFDWXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2/c1-54(2)46-30-18-28-41(49(46)44-35-48-43(34-47(44)54)42-27-13-14-29-45(42)55(48)31-15-6-16-32-55)39-25-17-26-40(33-39)53-52(38-23-11-5-12-24-38)56-50(36-19-7-3-8-20-36)51(57-53)37-21-9-4-10-22-37/h3-5,7-14,17-30,33-35H,6,15-16,31-32H2,1-2H3.
What are the key properties of 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine?
2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine has a molecular weight of 732.97 g/mol, XLogP of 14.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine is sourced from PubChem (CID 166902209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).