2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine

C49H41N3 — CID 176633305

IUPAC2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C49H41N3/c1-3-11-32(12-4-1)46-50-47(33-13-5-2-6-14-33)52-48(51-46)45-37-17-9-7-15-35(37)44(36-16-8-10-18-38(36)45)31-19-21-34(22-20-31)49-28-30-24-40-39-23-29(26-42(40)49)27-43(49)41(39)25-30/h1-22,29-30,39-43H,23-28H2
InChIKeyWDWUMVMFWBNOHR-UHFFFAOYSA-N
MW671.89 g/mol
LogP11.81
Rot. Bonds5

About 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine

2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176633305) has the molecular formula C49H41N3 and a molecular weight of 671.89 g/mol. Its IUPAC name is 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176633305
Molecular FormulaC49H41N3
Molecular Weight671.89 g/mol
Exact Mass671.33
IUPAC Name2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C49H41N3/c1-3-11-32(12-4-1)46-50-47(33-13-5-2-6-14-33)52-48(51-46)45-37-17-9-7-15-35(37)44(36-16-8-10-18-38(36)45)31-19-21-34(22-20-31)49-28-30-24-40-39-23-29(26-42(40)49)27-43(49)41(39)25-30/h1-22,29-30,39-43H,23-28H2
InChIKeyWDWUMVMFWBNOHR-UHFFFAOYSA-N
XLogP11.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 176633364
2-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-6-phenyl-1,3,5-triazine
CID 176633288
2-(4-naphthalen-2-ylphenyl)-4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-6-phenyl-1,3,5-triazine
CID 176633232
2-[3-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-5-(2-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633361
2-[3-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633274
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168807999
2,4-diphenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 58454367
[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate
CID 176633239
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-[4-[2-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 176628527
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176628388

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine (CID 176633305) is 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is WDWUMVMFWBNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3/c1-3-11-32(12-4-1)46-50-47(33-13-5-2-6-14-33)52-48(51-46)45-37-17-9-7-15-35(37)44(36-16-8-10-18-38(36)45)31-19-21-34(22-20-31)49-28-30-24-40-39-23-29(26-42(40)49)27-43(49)41(39)25-30/h1-22,29-30,39-43H,23-28H2.
What are the key properties of 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine?
2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 671.89 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176633305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).