4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one

C49H29NO2 — CID 176758577

About 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one

4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one (PubChem CID 176758577) has the molecular formula C49H29NO2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one
• PubChem CID: 176758577
• Molecular Formula: C49H29NO2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.22
• IUPAC Name: 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2c(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)c4)cc3)cccc12
• InChI: InChI=1S/C49H29NO2/c51-48-42-13-5-7-19-46(42)52-49-37(14-8-17-43(48)49)32-22-20-31(21-23-32)35-26-34(30-10-2-1-3-11-30)27-36(28-35)33-24-25-39-41-16-9-15-40-38-12-4-6-18-44(38)50(47(40)41)45(39)29-33/h1-29H
• InChIKey: OCOBFCUWUNZABX-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-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

The IUPAC name of 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one (CID 176758577) is 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

The canonical SMILES for 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one is O=c1c2ccccc2oc2c(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)c4)cc3)cccc12.

What is the InChIKey of 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

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

What are the key properties of 4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one?

4-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-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-[4-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-5-phenylphenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 176758577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).