2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine

C46H35ClN2 — CID 162443853

IUPAC2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine
SMILESClc1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4ccccc4)c3)ccc1C21CCCCC1
InChIInChI=1S/C46H35ClN2/c47-37-23-25-41-39(30-37)38-29-35(22-24-40(38)46(41)26-11-4-12-27-46)34-20-13-21-36(28-34)45-44(33-18-9-3-10-19-33)48-42(31-14-5-1-6-15-31)43(49-45)32-16-7-2-8-17-32/h1-3,5-10,13-25,28-30H,4,11-12,26-27H2
InChIKeyUQXLLMLELJOZPI-UHFFFAOYSA-N
MW651.25 g/mol
LogP12.70
Rot. Bonds5

About 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine

2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine (PubChem CID 162443853) has the molecular formula C46H35ClN2 and a molecular weight of 651.25 g/mol. Its IUPAC name is 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine.

Molecular Properties

Compound Name2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine
PubChem CID162443853
Molecular FormulaC46H35ClN2
Molecular Weight651.25 g/mol
Exact Mass650.25
IUPAC Name2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine
SMILESClc1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4ccccc4)c3)ccc1C21CCCCC1
InChIInChI=1S/C46H35ClN2/c47-37-23-25-41-39(30-37)38-29-35(22-24-40(38)46(41)26-11-4-12-27-46)34-20-13-21-36(28-34)45-44(33-18-9-3-10-19-33)48-42(31-14-5-1-6-15-31)43(49-45)32-16-7-2-8-17-32/h1-3,5-10,13-25,28-30H,4,11-12,26-27H2
InChIKeyUQXLLMLELJOZPI-UHFFFAOYSA-N
XLogP12.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.25
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 166902546
CID 166902546
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-diphenyl-6-[3-(2-phenyl-4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 174327344
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159202142
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
2-phenyl-4-(4-phenylphenyl)-6-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 146352321
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 162137850
2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 166902209
3'-(4-chloro-2-methylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 166807935
4,6-diphenyl-2-(2-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 161402725
2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 159087005
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-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine?
The IUPAC name of 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine (CID 162443853) is 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine.
What is the SMILES notation for 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine?
The canonical SMILES for 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine is Clc1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4ccccc4)c3)ccc1C21CCCCC1.
What is the InChIKey of 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine?
The InChIKey is UQXLLMLELJOZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35ClN2/c47-37-23-25-41-39(30-37)38-29-35(22-24-40(38)46(41)26-11-4-12-27-46)34-20-13-21-36(28-34)45-44(33-18-9-3-10-19-33)48-42(31-14-5-1-6-15-31)43(49-45)32-16-7-2-8-17-32/h1-3,5-10,13-25,28-30H,4,11-12,26-27H2.
What are the key properties of 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine?
2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine has a molecular weight of 651.25 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6'-chlorospiro[cyclohexane-1,9'-fluorene]-3'-yl)phenyl]-3,5,6-triphenylpyrazine is sourced from PubChem (CID 162443853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).