4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline

C52H32N4 — CID 174289761

IUPAC4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)nc(-c3cccc(-c4nccc5ccc6c7ccccc7ccc6c45)c3)n2)cc1
InChIInChI=1S/C52H32N4/c1-2-11-38(12-3-1)50-54-51(39-22-17-33(18-23-39)40-24-21-36-20-19-34-9-5-7-16-44(34)47(36)32-40)56-52(55-50)42-14-8-13-41(31-42)49-48-37(29-30-53-49)26-27-45-43-15-6-4-10-35(43)25-28-46(45)48/h1-32H
InChIKeyHJBQCRZXKFZXHL-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.37
Rot. Bonds5

About 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline

4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline (PubChem CID 174289761) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline.

Molecular Properties

Compound Name4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline
PubChem CID174289761
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)nc(-c3cccc(-c4nccc5ccc6c7ccccc7ccc6c45)c3)n2)cc1
InChIInChI=1S/C52H32N4/c1-2-11-38(12-3-1)50-54-51(39-22-17-33(18-23-39)40-24-21-36-20-19-34-9-5-7-16-44(34)47(36)32-40)56-52(55-50)42-14-8-13-41(31-42)49-48-37(29-30-53-49)26-27-45-43-15-6-4-10-35(43)25-28-46(45)48/h1-32H
InChIKeyHJBQCRZXKFZXHL-UHFFFAOYSA-N
XLogP13.37
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087429
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598227
2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171598299
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline?
The IUPAC name of 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline (CID 174289761) is 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline.
What is the SMILES notation for 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline?
The canonical SMILES for 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)nc(-c3cccc(-c4nccc5ccc6c7ccccc7ccc6c45)c3)n2)cc1.
What is the InChIKey of 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline?
The InChIKey is HJBQCRZXKFZXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-11-38(12-3-1)50-54-51(39-22-17-33(18-23-39)40-24-21-36-20-19-34-9-5-7-16-44(34)47(36)32-40)56-52(55-50)42-14-8-13-41(31-42)49-48-37(29-30-53-49)26-27-45-43-15-6-4-10-35(43)25-28-46(45)48/h1-32H.
What are the key properties of 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline?
4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline has a molecular weight of 712.86 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-phenanthren-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174289761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).