2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile

C104H64N6 — CID 101136489

IUPAC2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C104H64N6/c105-65-91-101(107-93-49-41-75(67-25-9-1-10-26-67)57-83(93)84-58-76(42-50-94(84)107)68-27-11-2-12-28-68)102(108-95-51-43-77(69-29-13-3-14-30-69)59-85(95)86-60-78(44-52-96(86)108)70-31-15-4-16-32-70)92(66-106)104(110-99-55-47-81(73-37-21-7-22-38-73)63-89(99)90-64-82(48-56-100(90)110)74-39-23-8-24-40-74)103(91)109-97-53-45-79(71-33-17-5-18-34-71)61-87(97)88-62-80(46-54-98(88)109)72-35-19-6-20-36-72/h1-64H
InChIKeySOXGZQQJNNPTNZ-UHFFFAOYSA-N
MW1397.70 g/mol
LogP27.15
Rot. Bonds12

About 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile

2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 101136489) has the molecular formula C104H64N6 and a molecular weight of 1397.70 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID101136489
Molecular FormulaC104H64N6
Molecular Weight1397.70 g/mol
Exact Mass1396.52
IUPAC Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C104H64N6/c105-65-91-101(107-93-49-41-75(67-25-9-1-10-26-67)57-83(93)84-58-76(42-50-94(84)107)68-27-11-2-12-28-68)102(108-95-51-43-77(69-29-13-3-14-30-69)59-85(95)86-60-78(44-52-96(86)108)70-31-15-4-16-32-70)92(66-106)104(110-99-55-47-81(73-37-21-7-22-38-73)63-89(99)90-64-82(48-56-100(90)110)74-39-23-8-24-40-74)103(91)109-97-53-45-79(71-33-17-5-18-34-71)61-87(97)88-62-80(46-54-98(88)109)72-35-19-6-20-36-72/h1-64H
InChIKeySOXGZQQJNNPTNZ-UHFFFAOYSA-N
XLogP27.15
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.70
LogP ≤ 527.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 101136489) is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is SOXGZQQJNNPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H64N6/c105-65-91-101(107-93-49-41-75(67-25-9-1-10-26-67)57-83(93)84-58-76(42-50-94(84)107)68-27-11-2-12-28-68)102(108-95-51-43-77(69-29-13-3-14-30-69)59-85(95)86-60-78(44-52-96(86)108)70-31-15-4-16-32-70)92(66-106)104(110-99-55-47-81(73-37-21-7-22-38-73)63-89(99)90-64-82(48-56-100(90)110)74-39-23-8-24-40-74)103(91)109-97-53-45-79(71-33-17-5-18-34-71)61-87(97)88-62-80(46-54-98(88)109)72-35-19-6-20-36-72/h1-64H.
What are the key properties of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1397.70 g/mol, XLogP of 27.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 101136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).