3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile

C73H47N3 — CID 137369312

IUPAC3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1ccccc1
InChIInChI=1S/C73H47N3/c74-48-64-69(53-30-16-5-17-31-53)72(75-65-40-36-56(49-22-8-1-9-23-49)44-60(65)61-45-57(37-41-66(61)75)50-24-10-2-11-25-50)71(55-34-20-7-21-35-55)73(70(64)54-32-18-6-19-33-54)76-67-42-38-58(51-26-12-3-13-27-51)46-62(67)63-47-59(39-43-68(63)76)52-28-14-4-15-29-52/h1-47H
InChIKeyHMKUIGRABIQHDD-UHFFFAOYSA-N
MW966.20 g/mol
LogP19.42
Rot. Bonds9

About 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile

3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile (PubChem CID 137369312) has the molecular formula C73H47N3 and a molecular weight of 966.20 g/mol. Its IUPAC name is 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile.

Molecular Properties

Compound Name3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
PubChem CID137369312
Molecular FormulaC73H47N3
Molecular Weight966.20 g/mol
Exact Mass965.38
IUPAC Name3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1ccccc1
InChIInChI=1S/C73H47N3/c74-48-64-69(53-30-16-5-17-31-53)72(75-65-40-36-56(49-22-8-1-9-23-49)44-60(65)61-45-57(37-41-66(61)75)50-24-10-2-11-25-50)71(55-34-20-7-21-35-55)73(70(64)54-32-18-6-19-33-54)76-67-42-38-58(51-26-12-3-13-27-51)46-62(67)63-47-59(39-43-68(63)76)52-28-14-4-15-29-52/h1-47H
InChIKeyHMKUIGRABIQHDD-UHFFFAOYSA-N
XLogP19.42
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.20
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 160794832
2,4-bis(3,6-diphenylcarbazol-9-yl)-3,5-diphenyl-6-[4-phenyl-2-(3-phenylphenyl)anilino]benzonitrile
CID 146532453
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile?
The IUPAC name of 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile (CID 137369312) is 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile.
What is the SMILES notation for 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile?
The canonical SMILES for 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1ccccc1.
What is the InChIKey of 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile?
The InChIKey is HMKUIGRABIQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H47N3/c74-48-64-69(53-30-16-5-17-31-53)72(75-65-40-36-56(49-22-8-1-9-23-49)44-60(65)61-45-57(37-41-66(61)75)50-24-10-2-11-25-50)71(55-34-20-7-21-35-55)73(70(64)54-32-18-6-19-33-54)76-67-42-38-58(51-26-12-3-13-27-51)46-62(67)63-47-59(39-43-68(63)76)52-28-14-4-15-29-52/h1-47H.
What are the key properties of 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile?
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile has a molecular weight of 966.20 g/mol, XLogP of 19.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile is sourced from PubChem (CID 137369312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).