4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine

C53H30N2O2 — CID 145341112

IUPAC4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc6c(cc4-5)Oc4ccccc4O6)c3)n2)cc#1
InChIInChI=1S/C53H30N2O2/c1-3-14-33(15-4-1)46-32-47(34-16-5-2-6-17-34)55-52(54-46)37-19-13-18-35(28-37)36-26-27-40-41-30-50-51(57-49-25-12-11-24-48(49)56-50)31-45(41)53(44(40)29-36)42-22-9-7-20-38(42)39-21-8-10-23-43(39)53/h1,3-5,7-32H
InChIKeyFXJQHYBUIRSDQL-UHFFFAOYSA-N
MW726.84 g/mol
LogP12.99
Rot. Bonds4

About 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine

4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine (PubChem CID 145341112) has the molecular formula C53H30N2O2 and a molecular weight of 726.84 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine
PubChem CID145341112
Molecular FormulaC53H30N2O2
Molecular Weight726.84 g/mol
Exact Mass726.23
IUPAC Name4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc6c(cc4-5)Oc4ccccc4O6)c3)n2)cc#1
InChIInChI=1S/C53H30N2O2/c1-3-14-33(15-4-1)46-32-47(34-16-5-2-6-17-34)55-52(54-46)37-19-13-18-35(28-37)36-26-27-40-41-30-50-51(57-49-25-12-11-24-48(49)56-50)31-45(41)53(44(40)29-36)42-22-9-7-20-38(42)39-21-8-10-23-43(39)53/h1,3-5,7-32H
InChIKeyFXJQHYBUIRSDQL-UHFFFAOYSA-N
XLogP12.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine
CID 129309096
2-chloro-4-(3-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 166990705
2-[3-[4-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163776996
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-[3-[6'-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-4-phenyl-6-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]-1,3,5-triazine
CID 166650929

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine?
The IUPAC name of 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine (CID 145341112) is 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine?
The canonical SMILES for 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc6c(cc4-5)Oc4ccccc4O6)c3)n2)cc#1.
What is the InChIKey of 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine?
The InChIKey is FXJQHYBUIRSDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2O2/c1-3-14-33(15-4-1)46-32-47(34-16-5-2-6-17-34)55-52(54-46)37-19-13-18-35(28-37)36-26-27-40-41-30-50-51(57-49-25-12-11-24-48(49)56-50)31-45(41)53(44(40)29-36)42-22-9-7-20-38(42)39-21-8-10-23-43(39)53/h1,3-5,7-32H.
What are the key properties of 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine?
4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine has a molecular weight of 726.84 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenyl-2-(3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)pyrimidine is sourced from PubChem (CID 145341112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).