2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

C41H37BrSi — CID 102596944

IUPAC2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(Br)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C41H37BrSi/c1-27(2)43(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(42)19-16-30)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3
InChIKeySGBNNKNGHVDQNL-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.03
Rot. Bonds3

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

2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102596944) has the molecular formula C41H37BrSi and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID102596944
Molecular FormulaC41H37BrSi
Molecular Weight637.74 g/mol
Exact Mass636.18
IUPAC Name2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(Br)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C41H37BrSi/c1-27(2)43(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(42)19-16-30)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3
InChIKeySGBNNKNGHVDQNL-UHFFFAOYSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.03
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-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
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
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate
CID 132991223
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
but-3-en-2-yl-[2-[13-[2-[but-3-en-2-yl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202764
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
CID 23583296
8-bromotetracene-5,12-dione;2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane;ethynyl-tri(propan-2-yl)silane
CID 159667470
2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane
CID 177420389

Frequently Asked Questions

What is the IUPAC name of 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 102596944) is 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#Cc2ccc(Br)cc2)c2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is SGBNNKNGHVDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37BrSi/c1-27(2)43(28(3)4,29(5)6)22-21-37-40-25-33-13-9-7-11-31(33)23-38(40)36(20-17-30-15-18-35(42)19-16-30)39-24-32-12-8-10-14-34(32)26-41(37)39/h7-16,18-19,23-29H,1-6H3.
What are the key properties of 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 637.74 g/mol, XLogP of 12.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).