4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine

C53H42N2O — CID 155443255

IUPAC4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=CC(c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)CC4)c3)n2)CCC1
InChIInChI=1S/C53H42N2O/c1-3-15-37(16-4-1)48-34-49(38-17-5-2-6-18-38)55-52(54-48)40-20-13-19-39(33-40)35-29-31-36(32-30-35)41-23-14-27-47-51(41)56-50-28-12-11-26-46(50)53(47)44-24-9-7-21-42(44)43-22-8-10-25-45(43)53/h1,3-5,7-17,19-29,31,33-36,38H,2,6,18,30,32H2
InChIKeyNRIZYRXBJHRAAV-UHFFFAOYSA-N
MW722.93 g/mol
LogP13.32
Rot. Bonds5

About 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine

4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine (PubChem CID 155443255) has the molecular formula C53H42N2O and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine
PubChem CID155443255
Molecular FormulaC53H42N2O
Molecular Weight722.93 g/mol
Exact Mass722.33
IUPAC Name4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine
SMILESC1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=CC(c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)CC4)c3)n2)CCC1
InChIInChI=1S/C53H42N2O/c1-3-15-37(16-4-1)48-34-49(38-17-5-2-6-18-38)55-52(54-48)40-20-13-19-39(33-40)35-29-31-36(32-30-35)41-23-14-27-47-51(41)56-50-28-12-11-26-46(50)53(47)44-24-9-7-21-42(44)43-22-8-10-25-45(43)53/h1,3-5,7-17,19-29,31,33-36,38H,2,6,18,30,32H2
InChIKeyNRIZYRXBJHRAAV-UHFFFAOYSA-N
XLogP13.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388366
4-phenyl-2-[11-[4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 165150813
4-phenyl-2-[11-[4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine
CID 165151231
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-4'-yl-2-pyridinyl)pyrimidine
CID 130379985
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine?
The IUPAC name of 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine (CID 155443255) is 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine?
The canonical SMILES for 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine is C1=CC(c2cc(-c3ccccc3)nc(-c3cccc(C4C=CC(c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)CC4)c3)n2)CCC1.
What is the InChIKey of 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine?
The InChIKey is NRIZYRXBJHRAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2O/c1-3-15-37(16-4-1)48-34-49(38-17-5-2-6-18-38)55-52(54-48)40-20-13-19-39(33-40)35-29-31-36(32-30-35)41-23-14-27-47-51(41)56-50-28-12-11-26-46(50)53(47)44-24-9-7-21-42(44)43-22-8-10-25-45(43)53/h1,3-5,7-17,19-29,31,33-36,38H,2,6,18,30,32H2.
What are the key properties of 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine?
4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine has a molecular weight of 722.93 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 155443255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).