21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C46H27N — CID 130295148

About 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 130295148) has the molecular formula C46H27N and a molecular weight of 593.73 g/mol. Its IUPAC name is 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 130295148
• Molecular Formula: C46H27N
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.21
• IUPAC Name: 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc2c(c1)-c1cccc3cc(-c4ccc5cc(-n6c7ccccc7c7c8ccccc8c8ccccc8c76)ccc5c4)cc-2c13
• InChI: InChI=1S/C46H27N/c1-2-14-37-35(12-1)38-18-9-10-31-25-32(27-42(37)44(31)38)29-20-21-30-26-33(23-22-28(30)24-29)47-43-19-8-7-17-41(43)45-39-15-5-3-11-34(39)36-13-4-6-16-40(36)46(45)47/h1-27H
• InChIKey: JJFDFNJXOGJODC-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	12.71
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 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 130295148) is 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc2c(c1)-c1cccc3cc(-c4ccc5cc(-n6c7ccccc7c7c8ccccc8c8ccccc8c76)ccc5c4)cc-2c13.

What is the InChIKey of 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is JJFDFNJXOGJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N/c1-2-14-37-35(12-1)38-18-9-10-31-25-32(27-42(37)44(31)38)29-20-21-30-26-33(23-22-28(30)24-29)47-43-19-8-7-17-41(43)45-39-15-5-3-11-34(39)36-13-4-6-16-40(36)46(45)47/h1-27H.

What are the key properties of 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 593.73 g/mol, XLogP of 12.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 130295148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).