propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane

C44H46Si2 — CID 58202754

About propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane

propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane (PubChem CID 58202754) has the molecular formula C44H46Si2 and a molecular weight of 631.02 g/mol. Its IUPAC name is propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane.

Molecular Properties

• Compound Name: propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane
• PubChem CID: 58202754
• Molecular Formula: C44H46Si2
• Molecular Weight: 631.02 g/mol
• Exact Mass: 630.31
• IUPAC Name: propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane
• SMILES: C=C(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(=C)C)(C(=C)C)C(C)C)c2cc3ccccc3cc12)(C(=C)C)C(C)C
• InChI: InChI=1S/C44H46Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h13-20,25-28,31,34H,1,3,7,9H2,2,4-6,8,10-12H3
• InChIKey: LAADIWWPEZJMKX-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.02
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane?

The IUPAC name of propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane (CID 58202754) is propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane.

What is the SMILES notation for propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane?

The canonical SMILES for propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane is C=C(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(=C)C)(C(=C)C)C(C)C)c2cc3ccccc3cc12)(C(=C)C)C(C)C.

What is the InChIKey of propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane?

The InChIKey is LAADIWWPEZJMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h13-20,25-28,31,34H,1,3,7,9H2,2,4-6,8,10-12H3.

What are the key properties of propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane?

propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane has a molecular weight of 631.02 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane is sourced from PubChem (CID 58202754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).