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

C52H32N6 — CID 164927438

IUPAC5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c(C#N)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C52H32N6/c53-33-39-30-38(52-55-50(34-14-4-1-5-15-34)54-51(56-52)35-16-6-2-7-17-35)26-27-45(39)58-47-23-13-11-21-42(47)44-32-37(25-29-49(44)58)36-24-28-48-43(31-36)41-20-10-12-22-46(41)57(48)40-18-8-3-9-19-40/h1-32H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D
InChIKeyRJCSHKMHRSGNCK-RIMVHXCBSA-N
MW750.93 g/mol
LogP12.61
Rot. Bonds6

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

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 164927438) has the molecular formula C52H32N6 and a molecular weight of 750.93 g/mol. Its IUPAC name is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
PubChem CID164927438
Molecular FormulaC52H32N6
Molecular Weight750.93 g/mol
Exact Mass750.33
IUPAC Name5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c(C#N)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C52H32N6/c53-33-39-30-38(52-55-50(34-14-4-1-5-15-34)54-51(56-52)35-16-6-2-7-17-35)26-27-45(39)58-47-23-13-11-21-42(47)44-32-37(25-29-49(44)58)36-24-28-48-43(31-36)41-20-10-12-22-46(41)57(48)40-18-8-3-9-19-40/h1-32H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D
InChIKeyRJCSHKMHRSGNCK-RIMVHXCBSA-N
XLogP12.61
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 164927507
9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 162710773
11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 161403390
2-[3-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155763395
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170444642
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418325
5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile
CID 159631248
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-3-phenylcarbazole;9-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-3-phenylcarbazole;9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]carbazole
CID 159708925
3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 168769843

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 164927438) is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c(C#N)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The InChIKey is RJCSHKMHRSGNCK-RIMVHXCBSA-N. The full InChI is InChI=1S/C52H32N6/c53-33-39-30-38(52-55-50(34-14-4-1-5-15-34)54-51(56-52)35-16-6-2-7-17-35)26-27-45(39)58-47-23-13-11-21-42(47)44-32-37(25-29-49(44)58)36-24-28-48-43(31-36)41-20-10-12-22-46(41)57(48)40-18-8-3-9-19-40/h1-32H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D.
What are the key properties of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 750.93 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 164927438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).