4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C58H40N2 — CID 130267924

IUPAC4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESC=C1/C=C\C=C/Cc2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc12
InChIInChI=1S/C58H40N2/c1-39-17-4-2-5-19-42-20-9-14-29-52(42)58(39)53-30-15-13-27-50(53)48-25-11-12-26-49(48)51-36-35-45(37-54(51)58)56-38-55(59-57(60-56)44-21-6-3-7-22-44)43-33-31-41(32-34-43)47-28-16-23-40-18-8-10-24-46(40)47/h2-18,20-38H,1,19H2/b5-2-,17-4-
InChIKeyMZIITFOEBQMKBQ-TVNFUNIDSA-N
MW764.97 g/mol
LogP14.50
Rot. Bonds4

About 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 130267924) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID130267924
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESC=C1/C=C\C=C/Cc2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc12
InChIInChI=1S/C58H40N2/c1-39-17-4-2-5-19-42-20-9-14-29-52(42)58(39)53-30-15-13-27-50(53)48-25-11-12-26-49(48)51-36-35-45(37-54(51)58)56-38-55(59-57(60-56)44-21-6-3-7-22-44)43-33-31-41(32-34-43)47-28-16-23-40-18-8-10-24-46(40)47/h2-18,20-38H,1,19H2/b5-2-,17-4-
InChIKeyMZIITFOEBQMKBQ-TVNFUNIDSA-N
XLogP14.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine with MolForge

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Related Compounds

4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261218
4-(4-naphthalen-1-ylphenyl)-6-phenyl-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261219
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
4,6-bis(4-naphthalen-1-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261377
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777375
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 146495349
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539

Frequently Asked Questions

What is the IUPAC name of 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 130267924) is 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is C=C1/C=C\C=C/Cc2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc12.
What is the InChIKey of 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is MZIITFOEBQMKBQ-TVNFUNIDSA-N. The full InChI is InChI=1S/C58H40N2/c1-39-17-4-2-5-19-42-20-9-14-29-52(42)58(39)53-30-15-13-27-50(53)48-25-11-12-26-49(48)51-36-35-45(37-54(51)58)56-38-55(59-57(60-56)44-21-6-3-7-22-44)43-33-31-41(32-34-43)47-28-16-23-40-18-8-10-24-46(40)47/h2-18,20-38H,1,19H2/b5-2-,17-4-.
What are the key properties of 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 764.97 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7Z,9Z)-6-methylidenespiro[11H-benzo[9]annulene-5,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 130267924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).