2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine

C57H43N3 — CID 167353864

IUPAC2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4ccc5cc6c(cc5c4)C4(c5ccc7ccccc7c5-6)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C57H43N3/c1-3-12-40(13-4-1)54-58-55(41-14-5-2-6-15-41)60-56(59-54)49-18-10-9-16-47(49)39-21-19-37(20-22-39)42-23-24-43-33-50-52(34-44(43)32-42)57(45-28-35-27-36(30-45)31-46(57)29-35)51-26-25-38-11-7-8-17-48(38)53(50)51/h1-26,32-36,45-46H,27-31H2
InChIKeyLWTORLKHHMRHEN-UHFFFAOYSA-N
MW769.99 g/mol
LogP14.24
Rot. Bonds5

About 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 167353864) has the molecular formula C57H43N3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
PubChem CID167353864
Molecular FormulaC57H43N3
Molecular Weight769.99 g/mol
Exact Mass769.35
IUPAC Name2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4ccc5cc6c(cc5c4)C4(c5ccc7ccccc7c5-6)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C57H43N3/c1-3-12-40(13-4-1)54-58-55(41-14-5-2-6-15-41)60-56(59-54)49-18-10-9-16-47(49)39-21-19-37(20-22-39)42-23-24-43-33-50-52(34-44(43)32-42)57(45-28-35-27-36(30-45)31-46(57)29-35)51-26-25-38-11-7-8-17-48(38)53(50)51/h1-26,32-36,45-46H,27-31H2
InChIKeyLWTORLKHHMRHEN-UHFFFAOYSA-N
XLogP14.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2,4-diphenyl-6-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-yl-1,3,5-triazine
CID 167353589
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176793720
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965
2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine
CID 176793404
2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine
CID 176795228
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176793774

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine (CID 167353864) is 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4ccc5cc6c(cc5c4)C4(c5ccc7ccccc7c5-6)C5CC6CC(C5)CC4C6)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is LWTORLKHHMRHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N3/c1-3-12-40(13-4-1)54-58-55(41-14-5-2-6-15-41)60-56(59-54)49-18-10-9-16-47(49)39-21-19-37(20-22-39)42-23-24-43-33-50-52(34-44(43)32-42)57(45-28-35-27-36(30-45)31-46(57)29-35)51-26-25-38-11-7-8-17-48(38)53(50)51/h1-26,32-36,45-46H,27-31H2.
What are the key properties of 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 769.99 g/mol, XLogP of 14.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 167353864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).