2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile

C100H56N10O4 — CID 122522935

IUPAC2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N5c6ccccc6Oc6ccccc65)cc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N4c5ccccc5Oc5ccccc54)cc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1
InChIInChI=1S/C100H56N10O4/c101-57-61-33-39-64(40-34-61)96-75(60-104)97(65-41-35-62(58-102)36-42-65)100(110-78-51-47-69(107-84-21-5-13-29-92(84)113-93-30-14-6-22-85(93)107)55-73(78)74-56-70(48-52-79(74)110)108-86-23-7-15-31-94(86)114-95-32-16-8-24-87(95)108)98(66-43-37-63(59-103)38-44-66)99(96)109-76-49-45-67(105-80-17-1-9-25-88(80)111-89-26-10-2-18-81(89)105)53-71(76)72-54-68(46-50-77(72)109)106-82-19-3-11-27-90(82)112-91-28-12-4-20-83(91)106/h1-56H
InChIKeyXHIPOZAGMYUVII-UHFFFAOYSA-N
MW1461.61 g/mol
LogP26.67
Rot. Bonds9

About 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile

2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile (PubChem CID 122522935) has the molecular formula C100H56N10O4 and a molecular weight of 1461.61 g/mol. Its IUPAC name is 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile
PubChem CID122522935
Molecular FormulaC100H56N10O4
Molecular Weight1461.61 g/mol
Exact Mass1460.45
IUPAC Name2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N5c6ccccc6Oc6ccccc65)cc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N4c5ccccc5Oc5ccccc54)cc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1
InChIInChI=1S/C100H56N10O4/c101-57-61-33-39-64(40-34-61)96-75(60-104)97(65-41-35-62(58-102)36-42-65)100(110-78-51-47-69(107-84-21-5-13-29-92(84)113-93-30-14-6-22-85(93)107)55-73(78)74-56-70(48-52-79(74)110)108-86-23-7-15-31-94(86)114-95-32-16-8-24-87(95)108)98(66-43-37-63(59-103)38-44-66)99(96)109-76-49-45-67(105-80-17-1-9-25-88(80)111-89-26-10-2-18-81(89)105)53-71(76)72-54-68(46-50-77(72)109)106-82-19-3-11-27-90(82)112-91-28-12-4-20-83(91)106/h1-56H
InChIKeyXHIPOZAGMYUVII-UHFFFAOYSA-N
XLogP26.67
TPSA154.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.61
LogP ≤ 526.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile (CID 122522935) is 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N5c6ccccc6Oc6ccccc65)cc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N4c5ccccc5Oc5ccccc54)cc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cc1.
What is the InChIKey of 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile?
The InChIKey is XHIPOZAGMYUVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H56N10O4/c101-57-61-33-39-64(40-34-61)96-75(60-104)97(65-41-35-62(58-102)36-42-65)100(110-78-51-47-69(107-84-21-5-13-29-92(84)113-93-30-14-6-22-85(93)107)55-73(78)74-56-70(48-52-79(74)110)108-86-23-7-15-31-94(86)114-95-32-16-8-24-87(95)108)98(66-43-37-63(59-103)38-44-66)99(96)109-76-49-45-67(105-80-17-1-9-25-88(80)111-89-26-10-2-18-81(89)105)53-71(76)72-54-68(46-50-77(72)109)106-82-19-3-11-27-90(82)112-91-28-12-4-20-83(91)106/h1-56H.
What are the key properties of 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile?
2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1461.61 g/mol, XLogP of 26.67, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-cyanophenyl)-3,5-bis[3,6-di(phenoxazin-10-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 122522935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).