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

C47H38N2 — CID 174327618

IUPAC2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine
SMILESCc1ccc(-c2ccc3c(c2)-c2ccccc2C32CCCCC2)cc1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H38N2/c1-32-22-23-35(36-24-25-43-41(30-36)39-20-9-10-21-42(39)47(43)26-11-4-12-27-47)29-40(32)37-18-13-19-38(28-37)46-48-44(33-14-5-2-6-15-33)31-45(49-46)34-16-7-3-8-17-34/h2-3,5-10,13-25,28-31H,4,11-12,26-27H2,1H3
InChIKeyCWQKTQUXCKRXAA-UHFFFAOYSA-N
MW630.84 g/mol
LogP12.35
Rot. Bonds5

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

2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 174327618) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine
PubChem CID174327618
Molecular FormulaC47H38N2
Molecular Weight630.84 g/mol
Exact Mass630.30
IUPAC Name2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine
SMILESCc1ccc(-c2ccc3c(c2)-c2ccccc2C32CCCCC2)cc1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H38N2/c1-32-22-23-35(36-24-25-43-41(30-36)39-20-9-10-21-42(39)47(43)26-11-4-12-27-47)29-40(32)37-18-13-19-38(28-37)46-48-44(33-14-5-2-6-15-33)31-45(49-46)34-16-7-3-8-17-34/h2-3,5-10,13-25,28-31H,4,11-12,26-27H2,1H3
InChIKeyCWQKTQUXCKRXAA-UHFFFAOYSA-N
XLogP12.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 159087005
4,6-diphenyl-2-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 146352227
2-[4-methyl-3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyridine
CID 174327847
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
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
4,6-diphenyl-2-(2-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 161402725
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-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176825239
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine (CID 174327618) is 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine is Cc1ccc(-c2ccc3c(c2)-c2ccccc2C32CCCCC2)cc1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is CWQKTQUXCKRXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2/c1-32-22-23-35(36-24-25-43-41(30-36)39-20-9-10-21-42(39)47(43)26-11-4-12-27-47)29-40(32)37-18-13-19-38(28-37)46-48-44(33-14-5-2-6-15-33)31-45(49-46)34-16-7-3-8-17-34/h2-3,5-10,13-25,28-31H,4,11-12,26-27H2,1H3.
What are the key properties of 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 630.84 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 174327618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).