2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline

C45H27N — CID 59330321

About 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline

2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline (PubChem CID 59330321) has the molecular formula C45H27N and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline.

Molecular Properties

• Compound Name: 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline
• PubChem CID: 59330321
• Molecular Formula: C45H27N
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline
• SMILES: c1ccc(-c2ccc3c(c2)c(-c2ccc4ccccc4n2)cc2c4ccc(-c5ccccc5)c5c4c(cc32)-c2ccccc2-5)cc1
• InChI: InChI=1S/C45H27N/c1-3-11-28(12-4-1)31-19-21-34-37(25-31)40(43-24-20-30-15-7-10-18-42(30)46-43)26-39-36-23-22-32(29-13-5-2-6-14-29)44-35-17-9-8-16-33(35)41(45(36)44)27-38(34)39/h1-27H
• InChIKey: ABUMDLMGYZWNND-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	12.34
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 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline?

The IUPAC name of 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline (CID 59330321) is 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline.

What is the SMILES notation for 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline?

The canonical SMILES for 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline is c1ccc(-c2ccc3c(c2)c(-c2ccc4ccccc4n2)cc2c4ccc(-c5ccccc5)c5c4c(cc32)-c2ccccc2-5)cc1.

What is the InChIKey of 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline?

The InChIKey is ABUMDLMGYZWNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N/c1-3-11-28(12-4-1)31-19-21-34-37(25-31)40(43-24-20-30-15-7-10-18-42(30)46-43)26-39-36-23-22-32(29-13-5-2-6-14-29)44-35-17-9-8-16-33(35)41(45(36)44)27-38(34)39/h1-27H.

What are the key properties of 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline?

2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline has a molecular weight of 581.72 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)quinoline is sourced from PubChem (CID 59330321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).