2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane

C33H34Si — CID 102419501

IUPAC2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C33H34Si/c1-8-24-17-18-25(19-20-34(21(2)3,22(4)5)23(6)7)31-30(24)32-26-13-9-11-15-28(26)33(31)29-16-12-10-14-27(29)32/h1,9-18,21-23,32-33H,2-7H3
InChIKeyQXZBUZJBKWBCGU-UHFFFAOYSA-N
MW458.72 g/mol
LogP8.22
Rot. Bonds3

About 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane

2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane (PubChem CID 102419501) has the molecular formula C33H34Si and a molecular weight of 458.72 g/mol. Its IUPAC name is 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane
PubChem CID102419501
Molecular FormulaC33H34Si
Molecular Weight458.72 g/mol
Exact Mass458.24
IUPAC Name2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C33H34Si/c1-8-24-17-18-25(19-20-34(21(2)3,22(4)5)23(6)7)31-30(24)32-26-13-9-11-15-28(26)33(31)29-16-12-10-14-27(29)32/h1,9-18,21-23,32-33H,2-7H3
InChIKeyQXZBUZJBKWBCGU-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane with MolForge

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Related Compounds

(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101418224
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
2-chloro-6-[2-tri(propan-2-yl)silylethynyl]aniline
CID 123985583
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
tri(propan-2-yl)-[2-[4-[2-tri(propan-2-yl)silylethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]silane
CID 102165434
2-[2,3-diethynyl-4,5,6-tris[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 10653117
1,4-bis[2-tri(propan-2-yl)silylethynyl]naphthalene-2,3-diamine
CID 73211982
tri(propan-2-yl)-[2-[2-[2-[2-[2-[3-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]-3-pyridinyl]ethynyl]silane
CID 56958696
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-4-[2-tri(propan-2-yl)silylethynyl]aniline;4-ethynyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 158079930
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline
CID 176801128

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane (CID 102419501) is 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane is C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is QXZBUZJBKWBCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Si/c1-8-24-17-18-25(19-20-34(21(2)3,22(4)5)23(6)7)31-30(24)32-26-13-9-11-15-28(26)33(31)29-16-12-10-14-27(29)32/h1,9-18,21-23,32-33H,2-7H3.
What are the key properties of 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane?
2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 458.72 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102419501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).