2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine

C51H39N3 — CID 170259799

IUPAC2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7c8ccccc8ccc7c6c5)n4)cc3)cc2C1(C)C
InChIInChI=1S/C51H39N3/c1-50(2)45-17-11-10-16-42(45)43-29-26-37(31-46(43)51(50,3)4)32-18-21-36(22-19-32)48-52-47(35-13-6-5-7-14-35)53-49(54-48)38-23-20-34-25-27-40-39-15-9-8-12-33(39)24-28-41(40)44(34)30-38/h5-31H,1-4H3
InChIKeyVPUDAPDPJMECSC-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.23
Rot. Bonds4

About 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine

2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine (PubChem CID 170259799) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine
PubChem CID170259799
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7c8ccccc8ccc7c6c5)n4)cc3)cc2C1(C)C
InChIInChI=1S/C51H39N3/c1-50(2)45-17-11-10-16-42(45)43-29-26-37(31-46(43)51(50,3)4)32-18-21-36(22-19-32)48-52-47(35-13-6-5-7-14-35)53-49(54-48)38-23-20-34-25-27-40-39-15-9-8-12-33(39)24-28-41(40)44(34)30-38/h5-31H,1-4H3
InChIKeyVPUDAPDPJMECSC-UHFFFAOYSA-N
XLogP13.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
CID 163702512
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440
2,4-diphenyl-6-[4-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)phenyl]-1,3,5-triazine
CID 163555543
2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
CID 167087370
2-phenanthren-2-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-1-yl)-1,3,5-triazine
CID 163822142
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2,4-diphenyl-6-[3-(5,5,6,6-tetramethylpicen-2-yl)phenyl]-1,3,5-triazine
CID 163918650
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-picen-1-yl-1,3,5-triazine
CID 167087730
2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 122416383
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]carbazole
CID 170259796
2-[4-[1-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129228067

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine (CID 170259799) is 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7c8ccccc8ccc7c6c5)n4)cc3)cc2C1(C)C.
What is the InChIKey of 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is VPUDAPDPJMECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-50(2)45-17-11-10-16-42(45)43-29-26-37(31-46(43)51(50,3)4)32-18-21-36(22-19-32)48-52-47(35-13-6-5-7-14-35)53-49(54-48)38-23-20-34-25-27-40-39-15-9-8-12-33(39)24-28-41(40)44(34)30-38/h5-31H,1-4H3.
What are the key properties of 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine?
2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 13.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170259799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).