13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C46H27N3 — CID 89392139

About 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 89392139) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 89392139
• Molecular Formula: C46H27N3
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.22
• IUPAC Name: 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: c1ccc2nc3c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4n4c5ccccc5nc4c3cc2c1
• InChI: InChI=1S/C46H27N3/c1-3-15-31-28(12-1)14-11-20-32(31)44-35-18-6-4-16-33(35)43(34-17-5-7-19-36(34)44)30-24-25-37-42(27-30)49-41-23-10-9-22-40(41)48-46(49)38-26-29-13-2-8-21-39(29)47-45(37)38/h1-27H
• InChIKey: VTEIGLVYGZOFED-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 89392139) is 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is c1ccc2nc3c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4n4c5ccccc5nc4c3cc2c1.

What is the InChIKey of 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is VTEIGLVYGZOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-3-15-31-28(12-1)14-11-20-32(31)44-35-18-6-4-16-33(35)43(34-17-5-7-19-36(34)44)30-24-25-37-42(27-30)49-41-23-10-9-22-40(41)48-46(49)38-26-29-13-2-8-21-39(29)47-45(37)38/h1-27H.

What are the key properties of 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 621.74 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 89392139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).