4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine

C57H36N2O — CID 170411985

IUPAC4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=C4Oc5ccccc5C4NC(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4c-5c(-c5ccccc5)cc5ccccc45)=N3)c2)cc1
InChIInChI=1S/C57H36N2O/c1-3-16-35(17-4-1)37-21-15-22-39(32-37)53-55-54(45-26-11-14-29-50(45)60-55)59-56(58-53)40-30-31-44-49(34-40)57(47-27-12-9-24-42(47)43-25-10-13-28-48(43)57)52-41-23-8-7-20-38(41)33-46(51(44)52)36-18-5-2-6-19-36/h1-34,54H,(H,58,59)
InChIKeyIVFMMZUJJHLEFA-UHFFFAOYSA-N
MW764.93 g/mol
LogP13.37
Rot. Bonds4

About 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine

4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170411985) has the molecular formula C57H36N2O and a molecular weight of 764.93 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170411985
Molecular FormulaC57H36N2O
Molecular Weight764.93 g/mol
Exact Mass764.28
IUPAC Name4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=C4Oc5ccccc5C4NC(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4c-5c(-c5ccccc5)cc5ccccc45)=N3)c2)cc1
InChIInChI=1S/C57H36N2O/c1-3-16-35(17-4-1)37-21-15-22-39(32-37)53-55-54(45-26-11-14-29-50(45)60-55)59-56(58-53)40-30-31-44-49(34-40)57(47-27-12-9-24-42(47)43-25-10-13-28-48(43)57)52-41-23-8-7-20-38(41)33-46(51(44)52)36-18-5-2-6-19-36/h1-34,54H,(H,58,59)
InChIKeyIVFMMZUJJHLEFA-UHFFFAOYSA-N
XLogP13.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
CID 170410566
2-(3,5-diphenylphenyl)-4-phenyl-6-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
CID 165152132
2-phenyl-6-(3-phenylphenyl)-4-(3-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)pyridine
CID 165152302
4,6-bis(3-phenylphenyl)-2-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylpyrimidine
CID 165152179
4-[3-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 165151992
2-phenyl-4-(3-phenylphenyl)-6-spiro[benzo[a]fluorene-11,9'-fluorene]-6-yl-1,3,5-triazine
CID 165151929
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292
2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485110
2'-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 170031817
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 170411985) is 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(C3=C4Oc5ccccc5C4NC(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4c-5c(-c5ccccc5)cc5ccccc45)=N3)c2)cc1.
What is the InChIKey of 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IVFMMZUJJHLEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2O/c1-3-16-35(17-4-1)37-21-15-22-39(32-37)53-55-54(45-26-11-14-29-50(45)60-55)59-56(58-53)40-30-31-44-49(34-40)57(47-27-12-9-24-42(47)43-25-10-13-28-48(43)57)52-41-23-8-7-20-38(41)33-46(51(44)52)36-18-5-2-6-19-36/h1-34,54H,(H,58,59).
What are the key properties of 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 764.93 g/mol, XLogP of 13.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170411985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).