2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C41H25N3O — CID 171435962

IUPAC2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5ccc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C41H25N3O/c1-3-10-26(11-4-1)27-18-22-31(23-19-27)40-42-39(30-13-5-2-6-14-30)43-41(44-40)35-17-9-16-33-34-25-24-29-21-20-28-12-7-8-15-32(28)36(29)38(34)45-37(33)35/h1-25H
InChIKeyNOLLBCVLGVIZLD-UHFFFAOYSA-N
MW575.67 g/mol
LogP10.75
Rot. Bonds4

About 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171435962) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID171435962
Molecular FormulaC41H25N3O
Molecular Weight575.67 g/mol
Exact Mass575.20
IUPAC Name2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5ccc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C41H25N3O/c1-3-10-26(11-4-1)27-18-22-31(23-19-27)40-42-39(30-13-5-2-6-14-30)43-41(44-40)35-17-9-16-33-34-25-24-29-21-20-28-12-7-8-15-32(28)36(29)38(34)45-37(33)35/h1-25H
InChIKeyNOLLBCVLGVIZLD-UHFFFAOYSA-N
XLogP10.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 510.75
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-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139447245
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 130466777
2-(6-naphthalen-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953235
2-[4-(6-naphtho[1,2-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169048923
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 130466818
2-dibenzofuran-1-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-6-phenyl-1,3,5-triazine
CID 166848478
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
2-dibenzofuran-4-yl-4-phenanthren-4-yl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 169278592
2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 159651717
2-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176817768
2,4-diphenyl-6-[4-[8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 164838394

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 171435962) is 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5ccc6ccccc6c54)n3)cc2)cc1.
What is the InChIKey of 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is NOLLBCVLGVIZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-3-10-26(11-4-1)27-18-22-31(23-19-27)40-42-39(30-13-5-2-6-14-30)43-41(44-40)35-17-9-16-33-34-25-24-29-21-20-28-12-7-8-15-32(28)36(29)38(34)45-37(33)35/h1-25H.
What are the key properties of 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 575.67 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171435962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).