4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile

C48H32N4 — CID 153394368

IUPAC4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3N=C(c4ccccc4)N=C(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)N3)c2)cc1
InChIInChI=1S/C48H32N4/c49-31-32-22-24-33(25-23-32)38-16-11-17-39(30-38)48-51-46(36-14-5-2-6-15-36)50-47(52-48)37-28-26-35(27-29-37)45-43-21-10-8-19-41(43)40-18-7-9-20-42(40)44(45)34-12-3-1-4-13-34/h1-30,48H,(H,50,51,52)
InChIKeyDWLJKYWWJIWHMV-UHFFFAOYSA-N
MW664.81 g/mol
LogP11.36
Rot. Bonds6

About 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 153394368) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID153394368
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3N=C(c4ccccc4)N=C(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)N3)c2)cc1
InChIInChI=1S/C48H32N4/c49-31-32-22-24-33(25-23-32)38-16-11-17-39(30-38)48-51-46(36-14-5-2-6-15-36)50-47(52-48)37-28-26-35(27-29-37)45-43-21-10-8-19-41(43)40-18-7-9-20-42(40)44(45)34-12-3-1-4-13-34/h1-30,48H,(H,50,51,52)
InChIKeyDWLJKYWWJIWHMV-UHFFFAOYSA-N
XLogP11.36
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 165010205
2-[3-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 155484704
4,6-diphenyl-2-[3-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 164569224
2-phenyl-6-(4-pyridin-2-ylphenyl)-4-(4-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 145179732
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[4-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]naphthalen-1-yl]aniline
CID 154940521
10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
CID 139543750
4-[4-(2-naphthalen-2-ylnaphthalen-1-yl)phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 154940466
2,4-diphenyl-6-[3-[3-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]phenyl]-1,3,5-triazine
CID 166022884
6-phenyl-2-(3-phenylphenyl)-4-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazine
CID 147640194
9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 137208682
2-[4-[6-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139339084

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 153394368) is 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3N=C(c4ccccc4)N=C(c4ccc(-c5c(-c6ccccc6)c6ccccc6c6ccccc56)cc4)N3)c2)cc1.
What is the InChIKey of 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is DWLJKYWWJIWHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c49-31-32-22-24-33(25-23-32)38-16-11-17-39(30-38)48-51-46(36-14-5-2-6-15-36)50-47(52-48)37-28-26-35(27-29-37)45-43-21-10-8-19-41(43)40-18-7-9-20-42(40)44(45)34-12-3-1-4-13-34/h1-30,48H,(H,50,51,52).
What are the key properties of 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 664.81 g/mol, XLogP of 11.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 153394368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).