2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile

C73H46N4 — CID 137369125

IUPAC2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile
SMILESN#Cc1c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c1N1c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C73H46N4/c74-47-62-71(75-63-41-19-13-35-56(63)50-29-7-8-30-51(50)57-36-14-20-42-64(57)75)69(48-25-3-1-4-26-48)73(77-67-45-23-17-39-60(67)54-33-11-12-34-55(54)61-40-18-24-46-68(61)77)70(49-27-5-2-6-28-49)72(62)76-65-43-21-15-37-58(65)52-31-9-10-32-53(52)59-38-16-22-44-66(59)76/h1-46H
InChIKeyRERWZSKUPYIGNS-UHFFFAOYSA-N
MW979.20 g/mol
LogP20.24
Rot. Bonds5

About 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile

2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile (PubChem CID 137369125) has the molecular formula C73H46N4 and a molecular weight of 979.20 g/mol. Its IUPAC name is 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile.

Molecular Properties

Compound Name2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile
PubChem CID137369125
Molecular FormulaC73H46N4
Molecular Weight979.20 g/mol
Exact Mass978.37
IUPAC Name2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile
SMILESN#Cc1c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c1N1c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C73H46N4/c74-47-62-71(75-63-41-19-13-35-56(63)50-29-7-8-30-51(50)57-36-14-20-42-64(57)75)69(48-25-3-1-4-26-48)73(77-67-45-23-17-39-60(67)54-33-11-12-34-55(54)61-40-18-24-46-68(61)77)70(49-27-5-2-6-28-49)72(62)76-65-43-21-15-37-58(65)52-31-9-10-32-53(52)59-38-16-22-44-66(59)76/h1-46H
InChIKeyRERWZSKUPYIGNS-UHFFFAOYSA-N
XLogP20.24
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.20
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile with MolForge

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Related Compounds

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2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
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2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
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CID 153487903
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
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4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile?
The IUPAC name of 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile (CID 137369125) is 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile.
What is the SMILES notation for 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile?
The canonical SMILES for 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile is N#Cc1c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c(N2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2ccccc2)c1N1c2ccccc2-c2ccccc2-c2ccccc21.
What is the InChIKey of 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile?
The InChIKey is RERWZSKUPYIGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N4/c74-47-62-71(75-63-41-19-13-35-56(63)50-29-7-8-30-51(50)57-36-14-20-42-64(57)75)69(48-25-3-1-4-26-48)73(77-67-45-23-17-39-60(67)54-33-11-12-34-55(54)61-40-18-24-46-68(61)77)70(49-27-5-2-6-28-49)72(62)76-65-43-21-15-37-58(65)52-31-9-10-32-53(52)59-38-16-22-44-66(59)76/h1-46H.
What are the key properties of 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile?
2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile has a molecular weight of 979.20 g/mol, XLogP of 20.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 137369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).