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

C69H82Br2O2Si3 — CID 159667470

IUPAC8-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
SMILESC#C[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.O=C1c2ccccc2C(=O)c2cc3cc(Br)ccc3cc21
InChIInChI=1S/C40H51BrSi2.C18H9BrO2.C11H22Si/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40;19-12-6-5-10-8-15-16(9-11(10)7-12)18(21)14-4-2-1-3-13(14)17(15)20;1-8-12(9(2)3,10(4)5)11(6)7/h13-18,23-31H,1-12H3;1-9H;1,9-11H,2-7H3
InChIKeyMTPBIJFLYLAMGO-UHFFFAOYSA-N
MW1187.48 g/mol
LogP21.26
Rot. Bonds9

About 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

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 (PubChem CID 159667470) has the molecular formula C69H82Br2O2Si3 and a molecular weight of 1187.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID159667470
Molecular FormulaC69H82Br2O2Si3
Molecular Weight1187.48 g/mol
Exact Mass1184.40
IUPAC Name8-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
SMILESC#C[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.O=C1c2ccccc2C(=O)c2cc3cc(Br)ccc3cc21
InChIInChI=1S/C40H51BrSi2.C18H9BrO2.C11H22Si/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40;19-12-6-5-10-8-15-16(9-11(10)7-12)18(21)14-4-2-1-3-13(14)17(15)20;1-8-12(9(2)3,10(4)5)11(6)7/h13-18,23-31H,1-12H3;1-9H;1,9-11H,2-7H3
InChIKeyMTPBIJFLYLAMGO-UHFFFAOYSA-N
XLogP21.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.48
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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'}

Analyze 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 with MolForge

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Related Compounds

2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
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-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
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
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
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
2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde
CID 138984209
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-bromotetracene-5,12-dione
CID 15745128
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.O=C1c2ccccc2C(=O)c2cc3cc(Br)ccc3cc21.
What is the InChIKey of 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?
The InChIKey is MTPBIJFLYLAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51BrSi2.C18H9BrO2.C11H22Si/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40;19-12-6-5-10-8-15-16(9-11(10)7-12)18(21)14-4-2-1-3-13(14)17(15)20;1-8-12(9(2)3,10(4)5)11(6)7/h13-18,23-31H,1-12H3;1-9H;1,9-11H,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 1187.48 g/mol, XLogP of 21.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159667470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).