21-(3-fluoranthen-2-ylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C42H25N — CID 130294987

About 21-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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 130294987) has the molecular formula C42H25N and a molecular weight of 543.67 g/mol. Its IUPAC name is 21-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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: 130294987
• Molecular Formula: C42H25N
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.20
• IUPAC Name: 21-(3-fluoranthen-2-ylphenyl)-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: c1cc(-c2cc3c4c(cccc4c2)-c2ccccc2-3)cc(-n2c3ccccc3c3c4ccccc4c4ccccc4c32)c1
• InChI: InChI=1S/C42H25N/c1-2-17-33-31(15-1)34-21-10-12-27-23-28(25-38(33)40(27)34)26-11-9-13-29(24-26)43-39-22-8-7-20-37(39)41-35-18-5-3-14-30(35)32-16-4-6-19-36(32)42(41)43/h1-25H
• InChIKey: GTBCFZADKNGRKK-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 21-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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 130294987) is 21-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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 c1cc(-c2cc3c4c(cccc4c2)-c2ccccc2-3)cc(-n2c3ccccc3c3c4ccccc4c4ccccc4c32)c1.

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

What are the key properties of 21-(3-fluoranthen-2-ylphenyl)-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-(3-fluoranthen-2-ylphenyl)-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 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 21-(3-fluoranthen-2-ylphenyl)-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 130294987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).