2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine

C47H37N3 — CID 167353491

IUPAC2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6-5)C5CC6CC(C5)CC4C6)n3)c2)cc1
InChIInChI=1S/C47H37N3/c1-3-10-31(11-4-1)33-16-9-17-36(25-33)45-48-44(32-12-5-2-6-13-32)49-46(50-45)37-18-19-40-41-26-34-14-7-8-15-35(34)27-43(41)47(42(40)28-37)38-21-29-20-30(23-38)24-39(47)22-29/h1-19,25-30,38-39H,20-24H2
InChIKeyYKEVQRKVBFYCHU-UHFFFAOYSA-N
MW643.83 g/mol
LogP11.42
Rot. Bonds4

About 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine

2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (PubChem CID 167353491) has the molecular formula C47H37N3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
PubChem CID167353491
Molecular FormulaC47H37N3
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6-5)C5CC6CC(C5)CC4C6)n3)c2)cc1
InChIInChI=1S/C47H37N3/c1-3-10-31(11-4-1)33-16-9-17-36(25-33)45-48-44(32-12-5-2-6-13-32)49-46(50-45)37-18-19-40-41-26-34-14-7-8-15-35(34)27-43(41)47(42(40)28-37)38-21-29-20-30(23-38)24-39(47)22-29/h1-19,25-30,38-39H,20-24H2
InChIKeyYKEVQRKVBFYCHU-UHFFFAOYSA-N
XLogP11.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
CID 166017987
2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
CID 164818888
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353616
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168803912
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (CID 167353491) is 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6-5)C5CC6CC(C5)CC4C6)n3)c2)cc1.
What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The InChIKey is YKEVQRKVBFYCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3/c1-3-10-31(11-4-1)33-16-9-17-36(25-33)45-48-44(32-12-5-2-6-13-32)49-46(50-45)37-18-19-40-41-26-34-14-7-8-15-35(34)27-43(41)47(42(40)28-37)38-21-29-20-30(23-38)24-39(47)22-29/h1-19,25-30,38-39H,20-24H2.
What are the key properties of 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine has a molecular weight of 643.83 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 167353491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).