2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine

C46H39N3 — CID 174327539

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCc1c(-c2cccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)c2)cccc1-c1ccc2c(c1)-c1ccccc1C21CCCCC1
InChIInChI=1S/C46H39N3/c1-31-37(22-14-23-38(31)35-25-26-42-40(30-35)39-21-9-10-24-41(39)46(42)27-11-4-12-28-46)34-19-13-20-36(29-34)45-48-43(32-15-5-2-6-16-32)47-44(49-45)33-17-7-3-8-18-33/h2,5-7,9-10,13-26,29-30H,3-4,8,11-12,27-28H2,1H3
InChIKeyAGTKMIDGXGIIFW-UHFFFAOYSA-N
MW633.84 g/mol
LogP11.81
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 174327539) has the molecular formula C46H39N3 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID174327539
Molecular FormulaC46H39N3
Molecular Weight633.84 g/mol
Exact Mass633.31
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCc1c(-c2cccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)c2)cccc1-c1ccc2c(c1)-c1ccccc1C21CCCCC1
InChIInChI=1S/C46H39N3/c1-31-37(22-14-23-38(31)35-25-26-42-40(30-35)39-21-9-10-24-41(39)46(42)27-11-4-12-28-46)34-19-13-20-36(29-34)45-48-43(32-15-5-2-6-16-32)47-44(49-45)33-17-7-3-8-18-33/h2,5-7,9-10,13-26,29-30H,3-4,8,11-12,27-28H2,1H3
InChIKeyAGTKMIDGXGIIFW-UHFFFAOYSA-N
XLogP11.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[3-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166902740
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-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-diphenyl-6-[3-(2-phenyl-4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 174327344
2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 174327618
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137
CID 166901869
CID 166901869
2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 159087005

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 174327539) is 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is Cc1c(-c2cccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)c2)cccc1-c1ccc2c(c1)-c1ccccc1C21CCCCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is AGTKMIDGXGIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N3/c1-31-37(22-14-23-38(31)35-25-26-42-40(30-35)39-21-9-10-24-41(39)46(42)27-11-4-12-28-46)34-19-13-20-36(29-34)45-48-43(32-15-5-2-6-16-32)47-44(49-45)33-17-7-3-8-18-33/h2,5-7,9-10,13-26,29-30H,3-4,8,11-12,27-28H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 633.84 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 174327539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).