2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

C49H44Si — CID 102336484

IUPAC2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C49H44Si/c1-32(2)50(33(3)4,34(5)6)27-26-44-45-28-38-15-7-9-17-40(38)30-47(45)49(48-31-41-18-10-8-16-39(41)29-46(44)48)37-24-22-36(23-25-37)43-21-13-19-35-14-11-12-20-42(35)43/h7-25,28-34H,1-6H3
InChIKeyUFKZGBISTAVZMI-UHFFFAOYSA-N
MW660.98 g/mol
LogP14.36
Rot. Bonds5

About 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102336484) has the molecular formula C49H44Si and a molecular weight of 660.98 g/mol. Its IUPAC name is 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID102336484
Molecular FormulaC49H44Si
Molecular Weight660.98 g/mol
Exact Mass660.32
IUPAC Name2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C49H44Si/c1-32(2)50(33(3)4,34(5)6)27-26-44-45-28-38-15-7-9-17-40(38)30-47(45)49(48-31-41-18-10-8-16-39(41)29-46(44)48)37-24-22-36(23-25-37)43-21-13-19-35-14-11-12-20-42(35)43/h7-25,28-34H,1-6H3
InChIKeyUFKZGBISTAVZMI-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
9-naphthalen-1-yl-2,6-diphenyl-10-(5-phenylnaphthalen-1-yl)anthracene;10-naphthalen-1-yl-2-phenyl-9-(5-phenylnaphthalen-1-yl)anthracene;2,7,10-triphenyl-9-(5-phenylnaphthalen-1-yl)anthracene
CID 163914119
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245
9,10-dinaphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene
CID 25112576
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806

Frequently Asked Questions

What is the IUPAC name of 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 102336484) is 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2ccc(-c3cccc4ccccc34)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is UFKZGBISTAVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44Si/c1-32(2)50(33(3)4,34(5)6)27-26-44-45-28-38-15-7-9-17-40(38)30-47(45)49(48-31-41-18-10-8-16-39(41)29-46(44)48)37-24-22-36(23-25-37)43-21-13-19-35-14-11-12-20-42(35)43/h7-25,28-34H,1-6H3.
What are the key properties of 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 660.98 g/mol, XLogP of 14.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102336484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).