2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C47H29N3O — CID 139576754

IUPAC2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccc7ccc8ccccc8c7c56)c4)c3)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-13-32(14-4-1)45-48-46(33-15-5-2-6-16-33)50-47(49-45)37-20-10-18-35(29-37)34-17-9-19-36(28-34)39-22-11-23-40-43-41(51-44(39)40)27-26-31-25-24-30-12-7-8-21-38(30)42(31)43/h1-29H
InChIKeyYIJSOJXPBXNRHP-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.41
Rot. Bonds5

About 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 139576754) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID139576754
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccc7ccc8ccccc8c7c56)c4)c3)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-13-32(14-4-1)45-48-46(33-15-5-2-6-16-33)50-47(49-45)37-20-10-18-35(29-37)34-17-9-19-36(28-34)39-22-11-23-40-43-41(51-44(39)40)27-26-31-25-24-30-12-7-8-21-38(30)42(31)43/h1-29H
InChIKeyYIJSOJXPBXNRHP-UHFFFAOYSA-N
XLogP12.41
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134430112
2-[3-[3-(4-naphthalen-1-ylnaphtho[2,1-b][1]benzofuran-8-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430152
2-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166025645
2-[3-(3-naphtho[2,1-b][1]benzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430151
2-[8-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-11-yl]-4,6-diphenyl-1,3,5-triazine
CID 171757245
2-dibenzofuran-1-yl-4-(6-naphtho[2,1-b][1]benzofuran-8-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170016879
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483
2-[10-(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 167424108
2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-[3-(9-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 170214029
2-naphthalen-2-yl-4-(3-naphthalen-2-ylphenyl)-6-[4-(9-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 170214033
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 139576754) is 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccc7ccc8ccccc8c7c56)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YIJSOJXPBXNRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-13-32(14-4-1)45-48-46(33-15-5-2-6-16-33)50-47(49-45)37-20-10-18-35(29-37)34-17-9-19-36(28-34)39-22-11-23-40-43-41(51-44(39)40)27-26-31-25-24-30-12-7-8-21-38(30)42(31)43/h1-29H.
What are the key properties of 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 651.77 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 139576754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).