2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C49H38ClN3 — CID 168803912

IUPAC2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESClc1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H38ClN3/c50-41-20-22-44-43(29-41)42-21-19-38(28-45(42)49(44)39-24-30-23-31(26-39)27-40(49)25-30)48-52-46(36-15-11-34(12-16-36)32-7-3-1-4-8-32)51-47(53-48)37-17-13-35(14-18-37)33-9-5-2-6-10-33/h1-22,28-31,39-40H,23-27H2
InChIKeyLBLZTRKISSYCFU-UHFFFAOYSA-N
MW704.32 g/mol
LogP12.58
Rot. Bonds5

About 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168803912) has the molecular formula C49H38ClN3 and a molecular weight of 704.32 g/mol. Its IUPAC name is 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID168803912
Molecular FormulaC49H38ClN3
Molecular Weight704.32 g/mol
Exact Mass703.28
IUPAC Name2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESClc1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H38ClN3/c50-41-20-22-44-43(29-41)42-21-19-38(28-45(42)49(44)39-24-30-23-31(26-39)27-40(49)25-30)48-52-46(36-15-11-34(12-16-36)32-7-3-1-4-8-32)51-47(53-48)37-17-13-35(14-18-37)33-9-5-2-6-10-33/h1-22,28-31,39-40H,23-27H2
InChIKeyLBLZTRKISSYCFU-UHFFFAOYSA-N
XLogP12.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.32
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
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-[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-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
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
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103822
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[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 165062913
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674

Frequently Asked Questions

What is the IUPAC name of 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 168803912) is 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is Clc1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LBLZTRKISSYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38ClN3/c50-41-20-22-44-43(29-41)42-21-19-38(28-45(42)49(44)39-24-30-23-31(26-39)27-40(49)25-30)48-52-46(36-15-11-34(12-16-36)32-7-3-1-4-8-32)51-47(53-48)37-17-13-35(14-18-37)33-9-5-2-6-10-33/h1-22,28-31,39-40H,23-27H2.
What are the key properties of 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 704.32 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168803912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).