1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole

C49H31N5 — CID 168807861

IUPAC1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7cccc8ccccc78)c56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C49H31N5/c1-3-16-33(17-4-1)47-50-48(34-18-5-2-6-19-34)52-49(51-47)35-29-30-39-37-22-9-11-25-42(37)53(45(39)31-35)44-28-14-24-40-38-23-10-12-26-43(38)54(46(40)44)41-27-13-20-32-15-7-8-21-36(32)41/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyRDVMHSOMQHCTJI-PSNUTNEVSA-N
MW699.88 g/mol
LogP12.22
Rot. Bonds5

About 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole

1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole (PubChem CID 168807861) has the molecular formula C49H31N5 and a molecular weight of 699.88 g/mol. Its IUPAC name is 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole.

Molecular Properties

Compound Name1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole
PubChem CID168807861
Molecular FormulaC49H31N5
Molecular Weight699.88 g/mol
Exact Mass699.32
IUPAC Name1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7cccc8ccccc78)c56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C49H31N5/c1-3-16-33(17-4-1)47-50-48(34-18-5-2-6-19-34)52-49(51-47)35-29-30-39-37-22-9-11-25-42(37)53(45(39)31-35)44-28-14-24-40-38-23-10-12-26-43(38)54(46(40)44)41-27-13-20-32-15-7-8-21-36(32)41/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyRDVMHSOMQHCTJI-PSNUTNEVSA-N
XLogP12.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-naphthalen-1-yl-1-[2-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]carbazole
CID 168807795
9-naphthalen-1-yl-2-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087212
1-[2-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole
CID 168807703
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037360
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylcarbazole
CID 162710811
1-(2-carbazol-9-ylcarbazol-9-yl)-9-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
CID 170660138
11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole
CID 165165805
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165166047
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 164847563
9-[2-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 168801624
9-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-2-phenylcarbazole
CID 168770491
12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole
CID 165165850

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole?
The IUPAC name of 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole (CID 168807861) is 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole.
What is the SMILES notation for 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole?
The canonical SMILES for 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5cccc6c7ccccc7n(-c7cccc8ccccc78)c56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole?
The InChIKey is RDVMHSOMQHCTJI-PSNUTNEVSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-16-33(17-4-1)47-50-48(34-18-5-2-6-19-34)52-49(51-47)35-29-30-39-37-22-9-11-25-42(37)53(45(39)31-35)44-28-14-24-40-38-23-10-12-26-43(38)54(46(40)44)41-27-13-20-32-15-7-8-21-36(32)41/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D.
What are the key properties of 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole?
1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole has a molecular weight of 699.88 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-naphthalen-1-ylcarbazole is sourced from PubChem (CID 168807861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).