18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

C50H29N5 — CID 58037562

About 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 58037562) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 58037562
• Molecular Formula: C50H29N5
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.24
• IUPAC Name: 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc6c(c5)nc5c7nccnc7c7ncccc7n65)ccc34)ccc2c1
• InChI: InChI=1S/C50H29N5/c1-3-10-32-26-36(17-15-30(32)8-1)45-38-12-5-6-13-39(38)46(37-18-16-31-9-2-4-11-33(31)27-37)41-28-34(19-21-40(41)45)35-20-22-43-42(29-35)54-50-49-48(52-24-25-53-49)47-44(55(43)50)14-7-23-51-47/h1-29H
• InChIKey: BLAXYJOVOAIJEV-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 58037562) is 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc6c(c5)nc5c7nccnc7c7ncccc7n65)ccc34)ccc2c1.

What is the InChIKey of 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The InChIKey is BLAXYJOVOAIJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-3-10-32-26-36(17-15-30(32)8-1)45-38-12-5-6-13-39(38)46(37-18-16-31-9-2-4-11-33(31)27-37)41-28-34(19-21-40(41)45)35-20-22-43-42(29-35)54-50-49-48(52-24-25-53-49)47-44(55(43)50)14-7-23-51-47/h1-29H.

What are the key properties of 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 699.82 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,6,9,14,21-pentazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 58037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).