2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C52H31N3 — CID 157161440

IUPAC2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C52H31N3/c1-2-13-34(14-3-1)49-53-50(35-23-22-33-25-27-38-37-15-5-4-12-32(37)24-28-39(38)44(33)30-35)55-51(54-49)36-26-29-43-42-18-8-11-21-47(42)52(48(43)31-36)45-19-9-6-16-40(45)41-17-7-10-20-46(41)52/h1-31H
InChIKeyLWDRCIUWVFOSIJ-UHFFFAOYSA-N
MW697.84 g/mol
LogP12.68
Rot. Bonds3

About 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 157161440) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID157161440
Molecular FormulaC52H31N3
Molecular Weight697.84 g/mol
Exact Mass697.25
IUPAC Name2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C52H31N3/c1-2-13-34(14-3-1)49-53-50(35-23-22-33-25-27-38-37-15-5-4-12-32(37)24-28-39(38)44(33)30-35)55-51(54-49)36-26-29-43-42-18-8-11-21-47(42)52(48(43)31-36)45-19-9-6-16-40(45)41-17-7-10-20-46(41)52/h1-31H
InChIKeyLWDRCIUWVFOSIJ-UHFFFAOYSA-N
XLogP12.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 512.68
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-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 122416383
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
CID 139307470
2-chrysen-3-yl-4-phenyl-6-[4-(9,9,10,10-tetramethylphenanthren-2-yl)phenyl]-1,3,5-triazine
CID 170259799
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 153357769
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
2,4-diphenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 149015479
2-(9,9-diphenylfluoren-2-yl)-4-(2,4-diphenylphenyl)-6-phenanthren-3-yl-1,3,5-triazine
CID 122416419
2-naphthalen-1-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146648554
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 157161440) is 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1.
What is the InChIKey of 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is LWDRCIUWVFOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-2-13-34(14-3-1)49-53-50(35-23-22-33-25-27-38-37-15-5-4-12-32(37)24-28-39(38)44(33)30-35)55-51(54-49)36-26-29-43-42-18-8-11-21-47(42)52(48(43)31-36)45-19-9-6-16-40(45)41-17-7-10-20-46(41)52/h1-31H.
What are the key properties of 2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 697.84 g/mol, XLogP of 12.68, 3 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-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 157161440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).