2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile

C76H42N8O2 — CID 118051743

IUPAC2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1
InChIInChI=1S/C76H42N8O2/c77-43-47-25-31-50(32-26-47)72-59(46-80)73(51-33-27-48(44-78)28-34-51)76(84-61-16-4-2-14-56(61)58-42-54(38-40-63(58)84)82-66-19-7-11-23-70(66)86-71-24-12-8-20-67(71)82)74(52-35-29-49(45-79)30-36-52)75(72)83-60-15-3-1-13-55(60)57-41-53(37-39-62(57)83)81-64-17-5-9-21-68(64)85-69-22-10-6-18-65(69)81/h1-42H
InChIKeyAIHXHIJWEQKTIV-UHFFFAOYSA-N
MW1099.23 g/mol
LogP19.52
Rot. Bonds7

About 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile

2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile (PubChem CID 118051743) has the molecular formula C76H42N8O2 and a molecular weight of 1099.23 g/mol. Its IUPAC name is 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile
PubChem CID118051743
Molecular FormulaC76H42N8O2
Molecular Weight1099.23 g/mol
Exact Mass1098.34
IUPAC Name2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1
InChIInChI=1S/C76H42N8O2/c77-43-47-25-31-50(32-26-47)72-59(46-80)73(51-33-27-48(44-78)28-34-51)76(84-61-16-4-2-14-56(61)58-42-54(38-40-63(58)84)82-66-19-7-11-23-70(66)86-71-24-12-8-20-67(71)82)74(52-35-29-49(45-79)30-36-52)75(72)83-60-15-3-1-13-55(60)57-41-53(37-39-62(57)83)81-64-17-5-9-21-68(64)85-69-22-10-6-18-65(69)81/h1-42H
InChIKeyAIHXHIJWEQKTIV-UHFFFAOYSA-N
XLogP19.52
TPSA129.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.23
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile (CID 118051743) is 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile is N#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1.
What is the InChIKey of 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile?
The InChIKey is AIHXHIJWEQKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42N8O2/c77-43-47-25-31-50(32-26-47)72-59(46-80)73(51-33-27-48(44-78)28-34-51)76(84-61-16-4-2-14-56(61)58-42-54(38-40-63(58)84)82-66-19-7-11-23-70(66)86-71-24-12-8-20-67(71)82)74(52-35-29-49(45-79)30-36-52)75(72)83-60-15-3-1-13-55(60)57-41-53(37-39-62(57)83)81-64-17-5-9-21-68(64)85-69-22-10-6-18-65(69)81/h1-42H.
What are the key properties of 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile?
2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile has a molecular weight of 1099.23 g/mol, XLogP of 19.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-cyanophenyl)-3,5-bis(3-phenoxazin-10-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 118051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).