2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile

C72H54N6 — CID 121407143

IUPAC2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile
SMILESCCCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C72H54N6/c1-4-13-46-22-28-49(29-23-46)52-34-37-67-58(40-52)55-16-7-10-19-64(55)76(67)70-61(43-73)71(77-65-20-11-8-17-56(65)59-41-53(35-38-68(59)77)50-30-24-47(14-5-2)25-31-50)63(45-75)72(62(70)44-74)78-66-21-12-9-18-57(66)60-42-54(36-39-69(60)78)51-32-26-48(15-6-3)27-33-51/h7-12,16-42H,4-6,13-15H2,1-3H3
InChIKeyXFAFNBZWHLDMEZ-UHFFFAOYSA-N
MW1003.27 g/mol
LogP18.45
Rot. Bonds12

About 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile

2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 121407143) has the molecular formula C72H54N6 and a molecular weight of 1003.27 g/mol. Its IUPAC name is 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile
PubChem CID121407143
Molecular FormulaC72H54N6
Molecular Weight1003.27 g/mol
Exact Mass1002.44
IUPAC Name2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile
SMILESCCCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C72H54N6/c1-4-13-46-22-28-49(29-23-46)52-34-37-67-58(40-52)55-16-7-10-19-64(55)76(67)70-61(43-73)71(77-65-20-11-8-17-56(65)59-41-53(35-38-68(59)77)50-30-24-47(14-5-2)25-31-50)63(45-75)72(62(70)44-74)78-66-21-12-9-18-57(66)60-42-54(36-39-69(60)78)51-32-26-48(15-6-3)27-33-51/h7-12,16-42H,4-6,13-15H2,1-3H3
InChIKeyXFAFNBZWHLDMEZ-UHFFFAOYSA-N
XLogP18.45
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.27
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
9-(4-propylphenyl)-3-[6-[9-(4-propylphenyl)carbazol-3-yl]-9H-fluoren-3-yl]carbazole
CID 158482267
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole
CID 147345719

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile (CID 121407143) is 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile is CCCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc(CCC)cc5)ccc43)c2C#N)cc1.
What is the InChIKey of 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile?
The InChIKey is XFAFNBZWHLDMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N6/c1-4-13-46-22-28-49(29-23-46)52-34-37-67-58(40-52)55-16-7-10-19-64(55)76(67)70-61(43-73)71(77-65-20-11-8-17-56(65)59-41-53(35-38-68(59)77)50-30-24-47(14-5-2)25-31-50)63(45-75)72(62(70)44-74)78-66-21-12-9-18-57(66)60-42-54(36-39-69(60)78)51-32-26-48(15-6-3)27-33-51/h7-12,16-42H,4-6,13-15H2,1-3H3.
What are the key properties of 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile?
2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 1003.27 g/mol, XLogP of 18.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[3-(4-propylphenyl)carbazol-9-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 121407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).