6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene

C47H30N4O — CID 129255063

IUPAC6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Oc5ccccc5-n5c-6nc6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C47H30N4O/c1-3-14-31(15-4-1)33-18-11-20-35(28-33)41-30-40(32-16-5-2-6-17-32)48-46(49-41)36-21-12-19-34(29-36)37-22-13-23-38-45(37)52-44-27-10-9-26-43(44)51-42-25-8-7-24-39(42)50-47(38)51/h1-30H
InChIKeyJVJMNABLIVZSLT-UHFFFAOYSA-N
MW666.78 g/mol
LogP11.92
Rot. Bonds5

About 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene

6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129255063) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129255063
Molecular FormulaC47H30N4O
Molecular Weight666.78 g/mol
Exact Mass666.24
IUPAC Name6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Oc5ccccc5-n5c-6nc6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C47H30N4O/c1-3-14-31(15-4-1)33-18-11-20-35(28-33)41-30-40(32-16-5-2-6-17-32)48-46(49-41)36-21-12-19-34(29-36)37-22-13-23-38-45(37)52-44-27-10-9-26-43(44)51-42-25-8-7-24-39(42)50-47(38)51/h1-30H
InChIKeyJVJMNABLIVZSLT-UHFFFAOYSA-N
XLogP11.92
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

2-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
4,6-diphenyl-2-[2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 158213395
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
8-phenyl-9-oxa-16,23-diaza-8-borapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(23),2,4,6,10,12,14,17,19,21-decaene
CID 176803347
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 142397344
15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 159631402
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene (CID 129255063) is 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5Oc5ccccc5-n5c-6nc6ccccc65)c4)n3)c2)cc1.
What is the InChIKey of 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is JVJMNABLIVZSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c1-3-14-31(15-4-1)33-18-11-20-35(28-33)41-30-40(32-16-5-2-6-17-32)48-46(49-41)36-21-12-19-34(29-36)37-22-13-23-38-45(37)52-44-27-10-9-26-43(44)51-42-25-8-7-24-39(42)50-47(38)51/h1-30H.
What are the key properties of 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene?
6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 666.78 g/mol, XLogP of 11.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-8-oxa-15,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129255063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).