2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine

C55H46N2 — CID 71215635

IUPAC2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccc(-c3cc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)n3)cc1C21CCCC1
InChIInChI=1S/C55H46N2/c1-4-16-44-38(13-1)41-22-19-35(31-47(41)53(44)25-7-8-26-53)50-34-51(36-20-23-42-39-14-2-5-17-45(39)54(48(42)32-36)27-9-10-28-54)57-52(56-50)37-21-24-43-40-15-3-6-18-46(40)55(49(43)33-37)29-11-12-30-55/h1-6,13-24,31-34H,7-12,25-30H2
InChIKeyLBNDWPGOMIBBIA-UHFFFAOYSA-N
MW734.99 g/mol
LogP14.00
Rot. Bonds3

About 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine

2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine (PubChem CID 71215635) has the molecular formula C55H46N2 and a molecular weight of 734.99 g/mol. Its IUPAC name is 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
PubChem CID71215635
Molecular FormulaC55H46N2
Molecular Weight734.99 g/mol
Exact Mass734.37
IUPAC Name2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccc(-c3cc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)n3)cc1C21CCCC1
InChIInChI=1S/C55H46N2/c1-4-16-44-38(13-1)41-22-19-35(31-47(41)53(44)25-7-8-26-53)50-34-51(36-20-23-42-39-14-2-5-17-45(39)54(48(42)32-36)27-9-10-28-54)57-52(56-50)37-21-24-43-40-15-3-6-18-46(40)55(49(43)33-37)29-11-12-30-55/h1-6,13-24,31-34H,7-12,25-30H2
InChIKeyLBNDWPGOMIBBIA-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
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-(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
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-2-yl)pyrimidine
CID 146352222
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
4,6-diphenyl-2-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 146352227
2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 159087005
trimethyl-[4-[4-phenyl-6-[3-(3-spiro[cyclopentane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
CID 177088340

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine?
The IUPAC name of 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine (CID 71215635) is 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine.
What is the SMILES notation for 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine?
The canonical SMILES for 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine is c1ccc2c(c1)-c1ccc(-c3cc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)n3)cc1C21CCCC1.
What is the InChIKey of 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine?
The InChIKey is LBNDWPGOMIBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N2/c1-4-16-44-38(13-1)41-22-19-35(31-47(41)53(44)25-7-8-26-53)50-34-51(36-20-23-42-39-14-2-5-17-45(39)54(48(42)32-36)27-9-10-28-54)57-52(56-50)37-21-24-43-40-15-3-6-18-46(40)55(49(43)33-37)29-11-12-30-55/h1-6,13-24,31-34H,7-12,25-30H2.
What are the key properties of 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine?
2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine has a molecular weight of 734.99 g/mol, XLogP of 14.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine is sourced from PubChem (CID 71215635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).