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

C53H45N3 — CID 176633361

IUPAC2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)cc(-c4ccccc4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C53H45N3/c1-4-12-36(13-5-1)43-18-10-11-19-44(43)40-29-39(30-41(31-40)52-55-50(37-14-6-2-7-15-37)54-51(56-52)38-16-8-3-9-17-38)35-20-22-42(23-21-35)53-32-34-25-46-45-24-33(27-48(46)53)28-49(53)47(45)26-34/h1-23,29-31,33-34,45-49H,24-28,32H2
InChIKeyNQTNVQBRVCCWET-UHFFFAOYSA-N
MW723.96 g/mol
LogP12.83
Rot. Bonds7

About 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

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 (PubChem CID 176633361) has the molecular formula C53H45N3 and a molecular weight of 723.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176633361
Molecular FormulaC53H45N3
Molecular Weight723.96 g/mol
Exact Mass723.36
IUPAC Name2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)cc(-c4ccccc4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C53H45N3/c1-4-12-36(13-5-1)43-18-10-11-19-44(43)40-29-39(30-41(31-40)52-55-50(37-14-6-2-7-15-37)54-51(56-52)38-16-8-3-9-17-38)35-20-22-42(23-21-35)53-32-34-25-46-45-24-33(27-48(46)53)28-49(53)47(45)26-34/h1-23,29-31,33-34,45-49H,24-28,32H2
InChIKeyNQTNVQBRVCCWET-UHFFFAOYSA-N
XLogP12.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-[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
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
N-[4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 176633242
[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-[5-(2-methyl-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633209
4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
CID 176633206
2,4-diphenyl-6-[3-(6-phenylnaphthalen-2-yl)-5-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 170691060
2,4-bis(4-phenylphenyl)-6-[3-(2-phenylphenyl)-5-pyridin-4-ylphenyl]-1,3,5-triazine
CID 155595102
2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[3-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 159286796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(C56CC7CC8C9CC(CC85)CC6C9C7)cc4)cc(-c4ccccc4-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is NQTNVQBRVCCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N3/c1-4-12-36(13-5-1)43-18-10-11-19-44(43)40-29-39(30-41(31-40)52-55-50(37-14-6-2-7-15-37)54-51(56-52)38-16-8-3-9-17-38)35-20-22-42(23-21-35)53-32-34-25-46-45-24-33(27-48(46)53)28-49(53)47(45)26-34/h1-23,29-31,33-34,45-49H,24-28,32H2.
What are the key properties of 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?
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 has a molecular weight of 723.96 g/mol, XLogP of 12.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176633361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).