2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine

C52H40N2O — CID 154947456

IUPAC2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccc(-c3ccc4c(c3)-c3cc5oc6ccccc6c5cc3C43CCCCC3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C52H40N2O/c1-4-12-34(13-5-1)35-18-22-37(23-19-35)47-33-48(54-51(53-47)39-14-6-2-7-15-39)38-24-20-36(21-25-38)40-26-27-45-42(30-40)43-32-50-44(41-16-8-9-17-49(41)55-50)31-46(43)52(45)28-10-3-11-29-52/h1-2,4-9,12-27,30-33,51,54H,3,10-11,28-29H2
InChIKeyGFKCXXOBAGSBHM-UHFFFAOYSA-N
MW708.91 g/mol
LogP13.28
Rot. Bonds5

About 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine

2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine (PubChem CID 154947456) has the molecular formula C52H40N2O and a molecular weight of 708.91 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
PubChem CID154947456
Molecular FormulaC52H40N2O
Molecular Weight708.91 g/mol
Exact Mass708.31
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccc(-c3ccc4c(c3)-c3cc5oc6ccccc6c5cc3C43CCCCC3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C52H40N2O/c1-4-12-34(13-5-1)35-18-22-37(23-19-35)47-33-48(54-51(53-47)39-14-6-2-7-15-39)38-24-20-36(21-25-38)40-26-27-45-42(30-40)43-32-50-44(41-16-8-9-17-49(41)55-50)31-46(43)52(45)28-10-3-11-29-52/h1-2,4-9,12-27,30-33,51,54H,3,10-11,28-29H2
InChIKeyGFKCXXOBAGSBHM-UHFFFAOYSA-N
XLogP13.28
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166902294
CID 166902294
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
2-dibenzofuran-2-yl-4-(4-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 159562639
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
5'-dibenzofuran-3-yl-8'-(9-dibenzofuran-3-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 153095210
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507
2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171440768
2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171440389

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine (CID 154947456) is 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine is C1=C(c2ccc(-c3ccc4c(c3)-c3cc5oc6ccccc6c5cc3C43CCCCC3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine?
The InChIKey is GFKCXXOBAGSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O/c1-4-12-34(13-5-1)35-18-22-37(23-19-35)47-33-48(54-51(53-47)39-14-6-2-7-15-39)38-24-20-36(21-25-38)40-26-27-45-42(30-40)43-32-50-44(41-16-8-9-17-49(41)55-50)31-46(43)52(45)28-10-3-11-29-52/h1-2,4-9,12-27,30-33,51,54H,3,10-11,28-29H2.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine?
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine has a molecular weight of 708.91 g/mol, XLogP of 13.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine is sourced from PubChem (CID 154947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).