2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile

C204H111N27 — CID 161428686

IUPAC2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1.N#Cc1ccc(-c2cc(-c3ccc(-c4c(C#N)cc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc([N+]#[C-])c1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/3C68H37N9/c1-71-59-35-47(58-39-57(44-23-19-42(40-69)20-24-44)73-68(74-58)46-25-21-43(41-70)22-26-46)36-60(72-2)67(59)45-27-29-48(30-28-45)75-65-33-31-49(76-61-15-7-3-11-51(61)52-12-4-8-16-62(52)76)37-55(65)56-38-50(32-34-66(56)75)77-63-17-9-5-13-53(63)54-14-6-10-18-64(54)77;69-38-42-17-21-45(22-18-42)59-37-60(74-68(73-59)46-23-19-43(39-70)20-24-46)67-48(40-71)33-47(34-49(67)41-72)44-25-27-50(28-26-44)75-65-31-29-51(76-61-13-5-1-9-53(61)54-10-2-6-14-62(54)76)35-57(65)58-36-52(30-32-66(58)75)77-63-15-7-3-11-55(63)56-12-4-8-16-64(56)77;69-38-42-17-21-44(22-18-42)59-37-60(74-68(73-59)47-23-19-43(39-70)20-24-47)45-25-27-46(28-26-45)67-48(40-71)33-52(34-49(67)41-72)77-65-31-29-50(75-61-13-5-1-9-53(61)54-10-2-6-14-62(54)75)35-57(65)58-36-51(30-32-66(58)77)76-63-15-7-3-11-55(63)56-12-4-8-16-64(56)76/h3-39H;2*1-37H
InChIKeyVXSGPLQXPOJROL-UHFFFAOYSA-N
MW2940.32 g/mol
LogP49.13
Rot. Bonds21

About 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 161428686) has the molecular formula C204H111N27 and a molecular weight of 2940.32 g/mol. Its IUPAC name is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile
PubChem CID161428686
Molecular FormulaC204H111N27
Molecular Weight2940.32 g/mol
Exact Mass2937.95
IUPAC Name2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1.N#Cc1ccc(-c2cc(-c3ccc(-c4c(C#N)cc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc([N+]#[C-])c1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/3C68H37N9/c1-71-59-35-47(58-39-57(44-23-19-42(40-69)20-24-44)73-68(74-58)46-25-21-43(41-70)22-26-46)36-60(72-2)67(59)45-27-29-48(30-28-45)75-65-33-31-49(76-61-15-7-3-11-51(61)52-12-4-8-16-62(52)76)37-55(65)56-38-50(32-34-66(56)75)77-63-17-9-5-13-53(63)54-14-6-10-18-64(54)77;69-38-42-17-21-45(22-18-42)59-37-60(74-68(73-59)46-23-19-43(39-70)20-24-46)67-48(40-71)33-47(34-49(67)41-72)44-25-27-50(28-26-44)75-65-31-29-51(76-61-13-5-1-9-53(61)54-10-2-6-14-62(54)76)35-57(65)58-36-52(30-32-66(58)75)77-63-15-7-3-11-55(63)56-12-4-8-16-64(56)77;69-38-42-17-21-44(22-18-42)59-37-60(74-68(73-59)47-23-19-43(39-70)20-24-47)45-25-27-46(28-26-45)67-48(40-71)33-52(34-49(67)41-72)77-65-31-29-50(75-61-13-5-1-9-53(61)54-10-2-6-14-62(54)75)35-57(65)58-36-51(30-32-66(58)77)76-63-15-7-3-11-55(63)56-12-4-8-16-64(56)76/h3-39H;2*1-37H
InChIKeyVXSGPLQXPOJROL-UHFFFAOYSA-N
XLogP49.13
TPSA368.33 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002940.32
LogP ≤ 549.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730090
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[3,5-diisocyano-4-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[3,5-diisocyano-4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 162188288
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
CID 140779340
2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126730097
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-3-isocyanophenyl]pyrimidin-4-yl]benzonitrile
CID 159647613
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile
CID 140779326
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
CID 140779404
5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
CID 126730094
5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734603
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 162194032

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile (CID 161428686) is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3c(C#N)cc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C#N)nc(-c3ccc(C#N)cc3)n2)cc1.N#Cc1ccc(-c2cc(-c3ccc(-c4c(C#N)cc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc([N+]#[C-])c1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is VXSGPLQXPOJROL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C68H37N9/c1-71-59-35-47(58-39-57(44-23-19-42(40-69)20-24-44)73-68(74-58)46-25-21-43(41-70)22-26-46)36-60(72-2)67(59)45-27-29-48(30-28-45)75-65-33-31-49(76-61-15-7-3-11-51(61)52-12-4-8-16-62(52)76)37-55(65)56-38-50(32-34-66(56)75)77-63-17-9-5-13-53(63)54-14-6-10-18-64(54)77;69-38-42-17-21-45(22-18-42)59-37-60(74-68(73-59)46-23-19-43(39-70)20-24-46)67-48(40-71)33-47(34-49(67)41-72)44-25-27-50(28-26-44)75-65-31-29-51(76-61-13-5-1-9-53(61)54-10-2-6-14-62(54)76)35-57(65)58-36-52(30-32-66(58)75)77-63-15-7-3-11-55(63)56-12-4-8-16-64(56)77;69-38-42-17-21-44(22-18-42)59-37-60(74-68(73-59)47-23-19-43(39-70)20-24-47)45-25-27-46(28-26-45)67-48(40-71)33-52(34-49(67)41-72)77-65-31-29-50(75-61-13-5-1-9-53(61)54-10-2-6-14-62(54)75)35-57(65)58-36-51(30-32-66(58)77)76-63-15-7-3-11-55(63)56-12-4-8-16-64(56)76/h3-39H;2*1-37H.
What are the key properties of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile?
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 2940.32 g/mol, XLogP of 49.13, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3,5-diisocyanophenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 161428686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).