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

C53H36N2O — CID 155443087

IUPAC4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESC1=CCC(c2ccccc2)C(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)n2)=C1
InChIInChI=1S/C53H36N2O/c1-3-15-36(16-4-1)40-19-7-8-22-43(40)49-34-48(37-17-5-2-6-18-37)54-52(55-49)38-29-27-35(28-30-38)39-31-32-47-51(33-39)56-50-26-14-13-25-46(50)53(47)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-18,20-34,40H,19H2
InChIKeyNXMCBGNVPLNUBW-UHFFFAOYSA-N
MW716.88 g/mol
LogP13.07
Rot. Bonds5

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

4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (PubChem CID 155443087) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
PubChem CID155443087
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
SMILESC1=CCC(c2ccccc2)C(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)n2)=C1
InChIInChI=1S/C53H36N2O/c1-3-15-36(16-4-1)40-19-7-8-22-43(40)49-34-48(37-17-5-2-6-18-37)54-52(55-49)38-29-27-35(28-30-38)39-31-32-47-51(33-39)56-50-26-14-13-25-46(50)53(47)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-18,20-34,40H,19H2
InChIKeyNXMCBGNVPLNUBW-UHFFFAOYSA-N
XLogP13.07
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 ≤ 513.07
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-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389326
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
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-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130379868
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130380006
4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389240
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
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-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidine
CID 137388581

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (CID 155443087) is 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is C1=CCC(c2ccccc2)C(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)n2)=C1.
What is the InChIKey of 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
The InChIKey is NXMCBGNVPLNUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-3-15-36(16-4-1)40-19-7-8-22-43(40)49-34-48(37-17-5-2-6-18-37)54-52(55-49)38-29-27-35(28-30-38)39-31-32-47-51(33-39)56-50-26-14-13-25-46(50)53(47)44-23-11-9-20-41(44)42-21-10-12-24-45(42)53/h1-18,20-34,40H,19H2.
What are the key properties of 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?
4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine has a molecular weight of 716.88 g/mol, XLogP of 13.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 155443087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).