9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole

C42H25N — CID 121287690

About 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole

9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole (PubChem CID 121287690) has the molecular formula C42H25N and a molecular weight of 543.67 g/mol. Its IUPAC name is 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole
• PubChem CID: 121287690
• Molecular Formula: C42H25N
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.20
• IUPAC Name: 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc3c4c(cc5ccccc5c24)-c2cc4ccccc4cc2-3)c1
• InChI: InChI=1S/C42H25N/c1-2-12-27-24-36-35(23-26(27)11-1)34-22-21-33(41-29-14-4-3-13-28(29)25-37(36)42(34)41)32-17-7-10-20-40(32)43-38-18-8-5-15-30(38)31-16-6-9-19-39(31)43/h1-25H
• InChIKey: SFIQCSNXPYKTLX-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole?

The IUPAC name of 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole (CID 121287690) is 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole.

What is the SMILES notation for 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole?

The canonical SMILES for 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole is c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc3c4c(cc5ccccc5c24)-c2cc4ccccc4cc2-3)c1.

What is the InChIKey of 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole?

The InChIKey is SFIQCSNXPYKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N/c1-2-12-27-24-36-35(23-26(27)11-1)34-22-21-33(41-29-14-4-3-13-28(29)25-37(36)42(34)41)32-17-7-10-20-40(32)43-38-18-8-5-15-30(38)31-16-6-9-19-39(31)43/h1-25H.

What are the key properties of 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole?

9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole has a molecular weight of 543.67 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(10-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)phenyl]carbazole is sourced from PubChem (CID 121287690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).