6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile

C169H191N7Si6 — CID 157064704

About 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile

6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile (PubChem CID 157064704) has the molecular formula C169H191N7Si6 and a molecular weight of 2488.95 g/mol. Its IUPAC name is 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile.

Molecular Properties

• Compound Name: 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile
• PubChem CID: 157064704
• Molecular Formula: C169H191N7Si6
• Molecular Weight: 2488.95 g/mol
• Exact Mass: 2486.38
• IUPAC Name: 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile
• SMILES: N#Cc1cc2cc3c(C#C[Si](C4CCCCC4)(C4CCCCC4)C4CCCCC4)c4cc5ccccc5cc4c(C#C[Si](C4CCCCC4)(C4CCCCC4)C4CCCCC4)c3cc2cc1C#N.N#Cc1ccc2cc3c(C#C[Si](C4CCCC4)(C4CCCC4)C4CCCC4)c4cc5ccccc5cc4c(C#C[Si](C4CCCC4)(C4CCCC4)C4CCCC4)c3cc2c1.[C-]#[N+]c1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5cc(C#N)c(C#N)cc5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2cc1[N+]#[C-]
• InChI: InChI=1S/C64H76N2Si2.C57H65NSi2.C48H50N4Si2/c65-45-51-39-49-43-63-59(35-37-67(53-23-7-1-8-24-53,54-25-9-2-10-26-54)55-27-11-3-12-28-55)61-41-47-21-19-20-22-48(47)42-62(61)60(64(63)44-50(49)40-52(51)46-66)36-38-68(56-29-13-4-14-30-56,57-31-15-5-16-32-57)58-33-17-6-18-34-58;58-40-41-29-30-44-38-56-52(31-33-59(46-17-3-4-18-46,47-19-5-6-20-47)48-21-7-8-22-48)54-36-42-15-1-2-16-43(42)37-55(54)53(57(56)39-45(44)35-41)32-34-60(49-23-9-10-24-49,50-25-11-12-26-50)51-27-13-14-28-51;1-29(2)53(30(3)4,31(5)6)17-15-41-43-21-35-19-39(27-49)40(28-50)20-36(35)22-44(43)42(16-18-54(32(7)8,33(9)10)34(11)12)46-24-38-26-48(52-14)47(51-13)25-37(38)23-45(41)46/h19-22,39-44,53-58H,1-18,23-34H2;1-2,15-16,29-30,35-39,46-51H,3-14,17-28H2;19-26,29-34H,1-12H3
• InChIKey: ABSXHHQYNASNII-UHFFFAOYSA-N
• XLogP: 49.53
• TPSA: 127.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2488.95
LogP ≤ 5	49.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile?

The IUPAC name of 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile (CID 157064704) is 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile.

What is the SMILES notation for 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile?

The canonical SMILES for 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile is N#Cc1cc2cc3c(C#C[Si](C4CCCCC4)(C4CCCCC4)C4CCCCC4)c4cc5ccccc5cc4c(C#C[Si](C4CCCCC4)(C4CCCCC4)C4CCCCC4)c3cc2cc1C#N.N#Cc1ccc2cc3c(C#C[Si](C4CCCC4)(C4CCCC4)C4CCCC4)c4cc5ccccc5cc4c(C#C[Si](C4CCCC4)(C4CCCC4)C4CCCC4)c3cc2c1.[C-]#[N+]c1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5cc(C#N)c(C#N)cc5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2cc1[N+]#[C-].

What is the InChIKey of 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile?

The InChIKey is ABSXHHQYNASNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N2Si2.C57H65NSi2.C48H50N4Si2/c65-45-51-39-49-43-63-59(35-37-67(53-23-7-1-8-24-53,54-25-9-2-10-26-54)55-27-11-3-12-28-55)61-41-47-21-19-20-22-48(47)42-62(61)60(64(63)44-50(49)40-52(51)46-66)36-38-68(56-29-13-4-14-30-56,57-31-15-5-16-32-57)58-33-17-6-18-34-58;58-40-41-29-30-44-38-56-52(31-33-59(46-17-3-4-18-46,47-19-5-6-20-47)48-21-7-8-22-48)54-36-42-15-1-2-16-43(42)37-55(54)53(57(56)39-45(44)35-41)32-34-60(49-23-9-10-24-49,50-25-11-12-26-50)51-27-13-14-28-51;1-29(2)53(30(3)4,31(5)6)17-15-41-43-21-35-19-39(27-49)40(28-50)20-36(35)22-44(43)42(16-18-54(32(7)8,33(9)10)34(11)12)46-24-38-26-48(52-14)47(51-13)25-37(38)23-45(41)46/h19-22,39-44,53-58H,1-18,23-34H2;1-2,15-16,29-30,35-39,46-51H,3-14,17-28H2;19-26,29-34H,1-12H3.

What are the key properties of 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile?

6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile has a molecular weight of 2488.95 g/mol, XLogP of 49.53, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis(2-tricyclohexylsilylethynyl)pentacene-2,3-dicarbonitrile;6,13-bis(2-tricyclopentylsilylethynyl)pentacene-2-carbonitrile;9,10-diisocyano-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2,3-dicarbonitrile is sourced from PubChem (CID 157064704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).