9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene

C36H32 — CID 123434351

About 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene

9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene (PubChem CID 123434351) has the molecular formula C36H32 and a molecular weight of 464.65 g/mol. Its IUPAC name is 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene.

Molecular Properties

• Compound Name: 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene
• PubChem CID: 123434351
• Molecular Formula: C36H32
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.25
• IUPAC Name: 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(C#CC2=CC=CCC2)c2c1=CCCC=2)C3(C)C
• InChI: InChI=1S/C36H32/c1-35(2)30-17-11-10-15-26(30)28-21-32-29(22-31(28)35)34-27-16-9-8-14-25(27)24(20-33(34)36(32,3)4)19-18-23-12-6-5-7-13-23/h5-6,10-12,14-17,20-22H,7-9,13H2,1-4H3
• InChIKey: XYCUISVGJSWIJS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 0.00 Ų
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene?

The IUPAC name of 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene (CID 123434351) is 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene.

What is the SMILES notation for 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene?

The canonical SMILES for 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene is CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc(C#CC2=CC=CCC2)c2c1=CCCC=2)C3(C)C.

What is the InChIKey of 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene?

The InChIKey is XYCUISVGJSWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32/c1-35(2)30-17-11-10-15-26(30)28-21-32-29(22-31(28)35)34-27-16-9-8-14-25(27)24(20-33(34)36(32,3)4)19-18-23-12-6-5-7-13-23/h5-6,10-12,14-17,20-22H,7-9,13H2,1-4H3.

What are the key properties of 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene?

9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene has a molecular weight of 464.65 g/mol, XLogP of 7.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-cyclohexa-1,3-dien-1-ylethynyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaene is sourced from PubChem (CID 123434351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).