4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one

C49H29NO2 — CID 176758619

About 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one

4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one (PubChem CID 176758619) has the molecular formula C49H29NO2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one
• PubChem CID: 176758619
• Molecular Formula: C49H29NO2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.22
• IUPAC Name: 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5cccc6c5c5cccc7c8ccccc8n6c75)c4)c3)cccc12
• InChI: InChI=1S/C49H29NO2/c51-48-40-17-5-7-25-45(40)52-49-37(19-9-22-42(48)49)32-15-8-14-31(26-32)34-27-33(30-12-2-1-3-13-30)28-35(29-34)36-18-11-24-44-46(36)41-21-10-20-39-38-16-4-6-23-43(38)50(44)47(39)41/h1-29H
• InChIKey: BZWASMGJGNPZDM-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 34.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	12.76
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 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

The IUPAC name of 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one (CID 176758619) is 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

The canonical SMILES for 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one is O=c1c2ccccc2oc2c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5cccc6c5c5cccc7c8ccccc8n6c75)c4)c3)cccc12.

What is the InChIKey of 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

The InChIKey is BZWASMGJGNPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NO2/c51-48-40-17-5-7-25-45(40)52-49-37(19-9-22-42(48)49)32-15-8-14-31(26-32)34-27-33(30-12-2-1-3-13-30)28-35(29-34)36-18-11-24-44-46(36)41-21-10-20-39-38-16-4-6-23-43(38)50(44)47(39)41/h1-29H.

What are the key properties of 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one has a molecular weight of 663.78 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-5-phenylphenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 176758619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).