N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline

C52H33NO — CID 122599277

About N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline

N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline (PubChem CID 122599277) has the molecular formula C52H33NO and a molecular weight of 687.84 g/mol. Its IUPAC name is N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline.

Molecular Properties

• Compound Name: N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline
• PubChem CID: 122599277
• Molecular Formula: C52H33NO
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.26
• IUPAC Name: N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline
• SMILES: c1ccc2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5ccc6ccc7cccc8oc5c6c78)cc4)cc3)cccc2c1
• InChI: InChI=1S/C52H33NO/c1-3-13-44-34(8-1)10-5-15-46(44)36-20-27-41(28-21-36)53(42-29-22-37(23-30-42)47-16-6-11-35-9-2-4-14-45(35)47)43-31-24-38(25-32-43)48-33-26-40-19-18-39-12-7-17-49-50(39)51(40)52(48)54-49/h1-33H
• InChIKey: OZBXTXQKRJMTRI-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline?

The IUPAC name of N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline (CID 122599277) is N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline.

What is the SMILES notation for N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline?

The canonical SMILES for N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline is c1ccc2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5ccc6ccc7cccc8oc5c6c78)cc4)cc3)cccc2c1.

What is the InChIKey of N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline?

The InChIKey is OZBXTXQKRJMTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO/c1-3-13-44-34(8-1)10-5-15-46(44)36-20-27-41(28-21-36)53(42-29-22-37(23-30-42)47-16-6-11-35-9-2-4-14-45(35)47)43-31-24-38(25-32-43)48-33-26-40-19-18-39-12-7-17-49-50(39)51(40)52(48)54-49/h1-33H.

What are the key properties of N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline?

N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline has a molecular weight of 687.84 g/mol, XLogP of 14.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline is sourced from PubChem (CID 122599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).