12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C59H38N4O — CID 166700545

IUPAC12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)NC(c4cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc5oc6ccccc6c45)=N3)c2)cc1
InChIInChI=1S/C59H38N4O/c1-3-15-37(16-4-1)40-22-13-24-44(31-40)57-60-58(45-25-14-23-41(32-45)38-17-5-2-6-18-38)62-59(61-57)50-35-46(36-54-56(50)48-27-11-12-28-53(48)64-54)63-51-30-29-39-19-9-10-26-47(39)55(51)49-33-42-20-7-8-21-43(42)34-52(49)63/h1-36,57H,(H,60,61,62)
InChIKeyPRELPTSGUVIQPH-UHFFFAOYSA-N
MW818.98 g/mol
LogP14.82
Rot. Bonds6

About 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 166700545) has the molecular formula C59H38N4O and a molecular weight of 818.98 g/mol. Its IUPAC name is 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID166700545
Molecular FormulaC59H38N4O
Molecular Weight818.98 g/mol
Exact Mass818.30
IUPAC Name12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)NC(c4cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc5oc6ccccc6c45)=N3)c2)cc1
InChIInChI=1S/C59H38N4O/c1-3-15-37(16-4-1)40-22-13-24-44(31-40)57-60-58(45-25-14-23-41(32-45)38-17-5-2-6-18-38)62-59(61-57)50-35-46(36-54-56(50)48-27-11-12-28-53(48)64-54)63-51-30-29-39-19-9-10-26-47(39)55(51)49-33-42-20-7-8-21-43(42)34-52(49)63/h1-36,57H,(H,60,61,62)
InChIKeyPRELPTSGUVIQPH-UHFFFAOYSA-N
XLogP14.82
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.98
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-[4-(9-phenylcarbazol-3-yl)-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167043225
12-[1-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-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 166700730
5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 166699587
5-[1-[4-dibenzofuran-4-yl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 166700494
12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 167043643
12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 167043912
12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032341
12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032343
5-[7-[2-naphthalen-2-yl-4-(9-phenylcarbazol-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 166699900
5-[3-[4-(3-phenylphenyl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699128
12-[1-(2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700298
12-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166701946

Frequently Asked Questions

What is the IUPAC name of 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 166700545) is 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)NC(c4cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc5oc6ccccc6c45)=N3)c2)cc1.
What is the InChIKey of 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is PRELPTSGUVIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4O/c1-3-15-37(16-4-1)40-22-13-24-44(31-40)57-60-58(45-25-14-23-41(32-45)38-17-5-2-6-18-38)62-59(61-57)50-35-46(36-54-56(50)48-27-11-12-28-53(48)64-54)63-51-30-29-39-19-9-10-26-47(39)55(51)49-33-42-20-7-8-21-43(42)34-52(49)63/h1-36,57H,(H,60,61,62).
What are the key properties of 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 818.98 g/mol, XLogP of 14.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-[2,4-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 166700545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).