21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C47H28N4O — CID 164847930

IUPAC21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H28N4O/c1-3-15-29(16-4-1)45-48-46(30-17-5-2-6-18-30)50-47(49-45)37-27-28-39(42-36-24-12-14-26-40(36)52-44(37)42)51-38-25-13-11-23-35(38)41-33-21-9-7-19-31(33)32-20-8-10-22-34(32)43(41)51/h1-28H
InChIKeyXVUROCJDDWYWAI-UHFFFAOYSA-N
MW664.77 g/mol
LogP12.18
Rot. Bonds4

About 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 164847930) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID164847930
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H28N4O/c1-3-15-29(16-4-1)45-48-46(30-17-5-2-6-18-30)50-47(49-45)37-27-28-39(42-36-24-12-14-26-40(36)52-44(37)42)51-38-25-13-11-23-35(38)41-33-21-9-7-19-31(33)32-20-8-10-22-34(32)43(41)51/h1-28H
InChIKeyXVUROCJDDWYWAI-UHFFFAOYSA-N
XLogP12.18
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

12-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]indolo[3,2-c]carbazole
CID 155158723
9-phenyl-14-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155158767
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-7-phenylbenzo[a]carbazole
CID 164847928
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155159961
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158544
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155042959
11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5,7,9,12,16,18,20,22(26),23-dodecaene
CID 162507116
2-phenyl-7-[4-phenyl-6-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166583360
11-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]benzo[a]carbazole
CID 164847979
12'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 155159191
12-phenyl-5-[1-[4-phenyl-6-[3-[3-[3-[5-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]indolo[3,2-c]carbazol-12-yl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]indolo[3,2-c]carbazole
CID 155158786
5-[4-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699258

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 164847930) is 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)c4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is XVUROCJDDWYWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-3-15-29(16-4-1)45-48-46(30-17-5-2-6-18-30)50-47(49-45)37-27-28-39(42-36-24-12-14-26-40(36)52-44(37)42)51-38-25-13-11-23-35(38)41-33-21-9-7-19-31(33)32-20-8-10-22-34(32)43(41)51/h1-28H.
What are the key properties of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 664.77 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 164847930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).