5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine

C50H34N2O — CID 134571433

IUPAC5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3cnc(-c4ccccc4)nc3)cc21
InChIInChI=1S/C50H34N2O/c1-49(2)40-20-10-8-19-37(40)39-27-45-47(28-43(39)49)53-46-23-13-12-22-42(46)50(45)41-21-11-9-18-36(41)34-16-6-7-17-35(34)38-25-24-32(26-44(38)50)33-29-51-48(52-30-33)31-14-4-3-5-15-31/h3-30H,1-2H3
InChIKeyFHDZDZFKDWAGKC-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.25
Rot. Bonds2

About 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine

5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine (PubChem CID 134571433) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine
PubChem CID134571433
Molecular FormulaC50H34N2O
Molecular Weight678.84 g/mol
Exact Mass678.27
IUPAC Name5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3cnc(-c4ccccc4)nc3)cc21
InChIInChI=1S/C50H34N2O/c1-49(2)40-20-10-8-19-37(40)39-27-45-47(28-43(39)49)53-46-23-13-12-22-42(46)50(45)41-21-11-9-18-36(41)34-16-6-7-17-35(34)38-25-24-32(26-44(38)50)33-29-51-48(52-30-33)31-14-4-3-5-15-31/h3-30H,1-2H3
InChIKeyFHDZDZFKDWAGKC-UHFFFAOYSA-N
XLogP12.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine with MolForge

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Related Compounds

2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 134571501
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408
2-phenyl-5-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 130261195
4-(30,30-dimethyl-26-oxaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
CID 134571997
4-(9,9-dimethylfluoren-2-yl)-2-[3-[7'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 146342988
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138476302
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 129263263
9,9-dimethyl-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylxanthene
CID 170017622
2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylxanthene
CID 170018311
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297866

Frequently Asked Questions

What is the IUPAC name of 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine?
The IUPAC name of 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine (CID 134571433) is 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine.
What is the SMILES notation for 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine?
The canonical SMILES for 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3cnc(-c4ccccc4)nc3)cc21.
What is the InChIKey of 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine?
The InChIKey is FHDZDZFKDWAGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-49(2)40-20-10-8-19-37(40)39-27-45-47(28-43(39)49)53-46-23-13-12-22-42(46)50(45)41-21-11-9-18-36(41)34-16-6-7-17-35(34)38-25-24-32(26-44(38)50)33-29-51-48(52-30-33)31-14-4-3-5-15-31/h3-30H,1-2H3.
What are the key properties of 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine?
5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine has a molecular weight of 678.84 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine is sourced from PubChem (CID 134571433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).