2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine

C53H36N2O — CID 155443152

IUPAC2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine
SMILESC1=C(c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c2)C=C(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C53H36N2O/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-47-51(33-40)56-50-28-12-11-27-46(50)53(47)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-13,15-21,23-34H,14,22H2
InChIKeyYTCVAESIXZONOT-UHFFFAOYSA-N
MW716.88 g/mol
LogP13.21
Rot. Bonds5

About 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine

2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine (PubChem CID 155443152) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine
PubChem CID155443152
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine
SMILESC1=C(c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c2)C=C(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C53H36N2O/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-47-51(33-40)56-50-28-12-11-27-46(50)53(47)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-13,15-21,23-34H,14,22H2
InChIKeyYTCVAESIXZONOT-UHFFFAOYSA-N
XLogP13.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
4,6-bis(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(2-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 157164289
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389326
4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389240
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
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
4-phenyl-6-(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389218
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine (CID 155443152) is 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine is C1=C(c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)c2)C=C(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine?
The InChIKey is YTCVAESIXZONOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-3-15-35(16-4-1)48-34-49(55-52(54-48)36-17-5-2-6-18-36)41-22-14-21-39(32-41)37-19-13-20-38(31-37)40-29-30-47-51(33-40)56-50-28-12-11-27-46(50)53(47)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-13,15-21,23-34H,14,22H2.
What are the key properties of 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine?
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine has a molecular weight of 716.88 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine is sourced from PubChem (CID 155443152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).