2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane

C37H29N3 — CID 167252252

IUPAC2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3cccc4ccccc34)NC(c3c4ccccc4cc4ccc5ccccc5c34)N2)cc1
InChIInChI=1S/C37H29N3/c1-2-13-26(14-3-1)35-38-36(32-20-10-16-24-11-4-7-17-29(24)32)40-37(39-35)34-31-19-9-6-15-27(31)23-28-22-21-25-12-5-8-18-30(25)33(28)34/h1-23,35-40H
InChIKeyZRSMIVDQLKOUIL-UHFFFAOYSA-N
MW515.66 g/mol
LogP8.48
Rot. Bonds3

About 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane

2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane (PubChem CID 167252252) has the molecular formula C37H29N3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane
PubChem CID167252252
Molecular FormulaC37H29N3
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Name2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3cccc4ccccc34)NC(c3c4ccccc4cc4ccc5ccccc5c34)N2)cc1
InChIInChI=1S/C37H29N3/c1-2-13-26(14-3-1)35-38-36(32-20-10-16-24-11-4-7-17-29(24)32)40-37(39-35)34-31-19-9-6-15-27(31)23-28-22-21-25-12-5-8-18-30(25)33(28)34/h1-23,35-40H
InChIKeyZRSMIVDQLKOUIL-UHFFFAOYSA-N
XLogP8.48
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099180
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]-1,3,5-triazinane
CID 129099480
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634
6-(2-benzo[a]anthracen-7-ylphenyl)-4-phenanthren-4-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167250394
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
12-naphthalen-1-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 633780
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
CID 163997133
7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 129099165
4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
CID 167252773
N-(9,9-dimethylfluoren-2-yl)-9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazinan-2-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164971977
2-[7-(9,10-dihydronaphtho[2,1-b][1]benzofuran-11-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazinane
CID 168744159

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane (CID 167252252) is 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3cccc4ccccc34)NC(c3c4ccccc4cc4ccc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane?
The InChIKey is ZRSMIVDQLKOUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3/c1-2-13-26(14-3-1)35-38-36(32-20-10-16-24-11-4-7-17-29(24)32)40-37(39-35)34-31-19-9-6-15-27(31)23-28-22-21-25-12-5-8-18-30(25)33(28)34/h1-23,35-40H.
What are the key properties of 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane?
2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane has a molecular weight of 515.66 g/mol, XLogP of 8.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]anthracen-12-yl-4-naphthalen-1-yl-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 167252252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).