17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene

C45H29BN6 — CID 170518467

IUPAC17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
SMILESC1=CC(c2ccc(-c3nc(-c4cccnc4)nc(-c4cccnc4)n3)cc2-c2cccc3ccccc23)=CN2B1c1ccccc1-c1ccccc12
InChIInChI=1S/C45H29BN6/c1-2-14-35-30(10-1)11-7-17-37(35)40-26-31(43-49-44(32-12-8-24-47-27-32)51-45(50-43)33-13-9-25-48-28-33)20-21-36(40)34-22-23-46-41-18-5-3-15-38(41)39-16-4-6-19-42(39)52(46)29-34/h1-29H
InChIKeyNHDNBXRWDOKBTK-UHFFFAOYSA-N
MW664.58 g/mol
LogP9.32
Rot. Bonds5

About 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene

17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene (PubChem CID 170518467) has the molecular formula C45H29BN6 and a molecular weight of 664.58 g/mol. Its IUPAC name is 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene.

Molecular Properties

Compound Name17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
PubChem CID170518467
Molecular FormulaC45H29BN6
Molecular Weight664.58 g/mol
Exact Mass664.25
IUPAC Name17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
SMILESC1=CC(c2ccc(-c3nc(-c4cccnc4)nc(-c4cccnc4)n3)cc2-c2cccc3ccccc23)=CN2B1c1ccccc1-c1ccccc12
InChIInChI=1S/C45H29BN6/c1-2-14-35-30(10-1)11-7-17-37(35)40-26-31(43-49-44(32-12-8-24-47-27-32)51-45(50-43)33-13-9-25-48-28-33)20-21-36(40)34-22-23-46-41-18-5-3-15-38(41)39-16-4-6-19-42(39)52(46)29-34/h1-29H
InChIKeyNHDNBXRWDOKBTK-UHFFFAOYSA-N
XLogP9.32
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.58
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene with MolForge

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Related Compounds

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
CID 170518449
9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene
CID 170518510
2-[3-naphthalen-1-yl-4-(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146187509
5-naphthalen-1-yl-23-pyridin-3-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069955
2-[4-[2-(2-naphthalen-1-ylphenyl)phenyl]-3-phenylphenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 146187334
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130268432
2-[3-(2-naphthalen-1-yl-4-phenylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297158
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459
2,4-diphenyl-6-[3-[3-(3-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168264
2-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477455
2,4-diphenyl-6-[3-(4-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 118952098
2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129289285

Frequently Asked Questions

What is the IUPAC name of 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?
The IUPAC name of 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene (CID 170518467) is 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene.
What is the SMILES notation for 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?
The canonical SMILES for 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene is C1=CC(c2ccc(-c3nc(-c4cccnc4)nc(-c4cccnc4)n3)cc2-c2cccc3ccccc23)=CN2B1c1ccccc1-c1ccccc12.
What is the InChIKey of 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?
The InChIKey is NHDNBXRWDOKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29BN6/c1-2-14-35-30(10-1)11-7-17-37(35)40-26-31(43-49-44(32-12-8-24-47-27-32)51-45(50-43)33-13-9-25-48-28-33)20-21-36(40)34-22-23-46-41-18-5-3-15-38(41)39-16-4-6-19-42(39)52(46)29-34/h1-29H.
What are the key properties of 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?
17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene has a molecular weight of 664.58 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene is sourced from PubChem (CID 170518467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).