2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine

C46H36N4 — CID 168808224

IUPAC2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C46H36N4/c1-47-38-19-15-34(16-20-38)44-48-43(33-7-3-2-4-8-33)49-45(50-44)36-12-11-35-24-41(39-9-5-6-10-40(39)42(35)25-36)32-13-17-37(18-14-32)46-26-29-21-30(27-46)23-31(22-29)28-46/h2-20,24-25,29-31H,21-23,26-28H2
InChIKeyQYCRNSNCKPKTMX-UHFFFAOYSA-N
MW644.82 g/mol
LogP11.86
Rot. Bonds5

About 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine

2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine (PubChem CID 168808224) has the molecular formula C46H36N4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
PubChem CID168808224
Molecular FormulaC46H36N4
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC Name2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C46H36N4/c1-47-38-19-15-34(16-20-38)44-48-43(33-7-3-2-4-8-33)49-45(50-44)36-12-11-35-24-41(39-9-5-6-10-40(39)42(35)25-36)32-13-17-37(18-14-32)46-26-29-21-30(27-46)23-31(22-29)28-46/h2-20,24-25,29-31H,21-23,26-28H2
InChIKeyQYCRNSNCKPKTMX-UHFFFAOYSA-N
XLogP11.86
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 168807895
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168807999
2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808389
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
CID 168808083
2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168808290
4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
CID 168808000
5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole
CID 168808524
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 168808603
2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 168808470

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine (CID 168808224) is 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is QYCRNSNCKPKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4/c1-47-38-19-15-34(16-20-38)44-48-43(33-7-3-2-4-8-33)49-45(50-44)36-12-11-35-24-41(39-9-5-6-10-40(39)42(35)25-36)32-13-17-37(18-14-32)46-26-29-21-30(27-46)23-31(22-29)28-46/h2-20,24-25,29-31H,21-23,26-28H2.
What are the key properties of 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 644.82 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168808224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).