15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C53H33N3 — CID 122492860

About 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122492860) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122492860
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: c1ccc(N2c3ccccc3-n3c(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)nc4cccc2c43)cc1
• InChI: InChI=1S/C53H33N3/c1-2-19-37(20-3-1)55-47-28-10-11-29-48(47)56-52-46(27-14-30-49(52)55)54-53(56)36-31-32-44-45(33-36)51(41-26-13-18-35-16-5-7-22-39(35)41)43-24-9-8-23-42(43)50(44)40-25-12-17-34-15-4-6-21-38(34)40/h1-33H
• InChIKey: BIFLBSLUSULCOU-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122492860) is 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is c1ccc(N2c3ccccc3-n3c(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)nc4cccc2c43)cc1.

What is the InChIKey of 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is BIFLBSLUSULCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-19-37(20-3-1)55-47-28-10-11-29-48(47)56-52-46(27-14-30-49(52)55)54-53(56)36-31-32-44-45(33-36)51(41-26-13-18-35-16-5-7-22-39(35)41)43-24-9-8-23-42(43)50(44)40-25-12-17-34-15-4-6-21-38(34)40/h1-33H.

What are the key properties of 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 711.87 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(9,10-dinaphthalen-1-ylanthracen-2-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).