2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C54H35N3 — CID 134487414

IUPAC2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccccc6)c6ccccc6-c6c5c5ccccc5c5ccccc65)cc4)n3)cc2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)37-28-30-39(31-29-37)52-55-51(38-18-6-2-7-19-38)56-53(57-52)40-32-34-42(35-33-40)54(41-20-8-3-9-21-41)48-27-15-14-26-47(48)49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)50(49)54/h1-35H
InChIKeyFGLOIWKIUDFMSY-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.21
Rot. Bonds6

About 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 134487414) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID134487414
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccccc6)c6ccccc6-c6c5c5ccccc5c5ccccc65)cc4)n3)cc2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)37-28-30-39(31-29-37)52-55-51(38-18-6-2-7-19-38)56-53(57-52)40-32-34-42(35-33-40)54(41-20-8-3-9-21-41)48-27-15-14-26-47(48)49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)50(49)54/h1-35H
InChIKeyFGLOIWKIUDFMSY-UHFFFAOYSA-N
XLogP13.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
CID 134487417
2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
2-(11,11-diphenylbenzo[a]fluoren-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 165152070
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231
2-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139521317
2-(7,7-diphenylbenzo[c]fluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 155465666
2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 134487429
2,4-diphenyl-6-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 158764717
2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine
CID 155465568
2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 164949544
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 134487414) is 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccccc6)c6ccccc6-c6c5c5ccccc5c5ccccc65)cc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is FGLOIWKIUDFMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-4-16-36(17-5-1)37-28-30-39(31-29-37)52-55-51(38-18-6-2-7-19-38)56-53(57-52)40-32-34-42(35-33-40)54(41-20-8-3-9-21-41)48-27-15-14-26-47(48)49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)50(49)54/h1-35H.
What are the key properties of 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 725.90 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134487414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).