3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C66H38N8O2 — CID 170133824

IUPAC3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)n3)c2)c1
InChIInChI=1S/C66H38N8O2/c67-39-42-13-9-16-45(33-42)48-19-12-20-51(36-48)64-70-65(52-31-29-49(46-17-10-14-43(34-46)40-68)37-58(52)73-54-21-1-5-25-60(54)75-61-26-6-2-22-55(61)73)72-66(71-64)53-32-30-50(47-18-11-15-44(35-47)41-69)38-59(53)74-56-23-3-7-27-62(56)76-63-28-8-4-24-57(63)74/h1-38H
InChIKeyNTLGKIRGJLMKMV-UHFFFAOYSA-N
MW975.08 g/mol
LogP16.64
Rot. Bonds8

About 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170133824) has the molecular formula C66H38N8O2 and a molecular weight of 975.08 g/mol. Its IUPAC name is 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID170133824
Molecular FormulaC66H38N8O2
Molecular Weight975.08 g/mol
Exact Mass974.31
IUPAC Name3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)n3)c2)c1
InChIInChI=1S/C66H38N8O2/c67-39-42-13-9-16-45(33-42)48-19-12-20-51(36-48)64-70-65(52-31-29-49(46-17-10-14-43(34-46)40-68)37-58(52)73-54-21-1-5-25-60(54)75-61-26-6-2-22-55(61)73)72-66(71-64)53-32-30-50(47-18-11-15-44(35-47)41-69)38-59(53)74-56-23-3-7-27-62(56)76-63-28-8-4-24-57(63)74/h1-38H
InChIKeyNTLGKIRGJLMKMV-UHFFFAOYSA-N
XLogP16.64
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.08
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-[4-(2-cyanophenyl)-2-phenoxazin-10-ylphenyl]-6-[4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-phenoxazin-10-ylphenyl]benzonitrile
CID 163742751
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155588470
3-[3-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035495
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035606
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
2-[3-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146542742
3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 162681285
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170133824) is 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4N4c5ccccc5Oc5ccccc54)n3)c2)c1.
What is the InChIKey of 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is NTLGKIRGJLMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8O2/c67-39-42-13-9-16-45(33-42)48-19-12-20-51(36-48)64-70-65(52-31-29-49(46-17-10-14-43(34-46)40-68)37-58(52)73-54-21-1-5-25-60(54)75-61-26-6-2-22-55(61)73)72-66(71-64)53-32-30-50(47-18-11-15-44(35-47)41-69)38-59(53)74-56-23-3-7-27-62(56)76-63-28-8-4-24-57(63)74/h1-38H.
What are the key properties of 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 975.08 g/mol, XLogP of 16.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-phenoxazin-10-ylphenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170133824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).