2,7-bis(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)xanthen-9-one

C49H26N2O2 — CID 176758641

About 2,7-bis(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)xanthen-9-one

2,7-bis(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)xanthen-9-one (PubChem CID 176758641) has the molecular formula C49H26N2O2 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2,7-bis(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)xanthen-9-one.

Molecular Properties

• Compound Name: 2,7-bis(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)xanthen-9-one
• PubChem CID: 176758641
• Molecular Formula: C49H26N2O2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.20
• IUPAC Name: 2,7-bis(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)xanthen-9-one
• SMILES: O=c1c2cc(-c3cccc4c3c3cccc5c6ccccc6n4c53)ccc2oc2ccc(-c3cccc4c3c3cccc5c6ccccc6n4c53)cc12
• InChI: InChI=1S/C49H26N2O2/c52-49-37-25-27(29-11-7-19-41-45(29)35-15-5-13-33-31-9-1-3-17-39(31)50(41)47(33)35)21-23-43(37)53-44-24-22-28(26-38(44)49)30-12-8-20-42-46(30)36-16-6-14-34-32-10-2-4-18-40(32)51(42)48(34)36/h1-26H
• InChIKey: IYTVCBXXFRNFFV-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 39.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(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)xanthen-9-one?

The IUPAC name of 2,7-bis(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)xanthen-9-one (CID 176758641) is 2,7-bis(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)xanthen-9-one.

What is the SMILES notation for 2,7-bis(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)xanthen-9-one?

The canonical SMILES for 2,7-bis(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)xanthen-9-one is O=c1c2cc(-c3cccc4c3c3cccc5c6ccccc6n4c53)ccc2oc2ccc(-c3cccc4c3c3cccc5c6ccccc6n4c53)cc12.

What is the InChIKey of 2,7-bis(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)xanthen-9-one?

The InChIKey is IYTVCBXXFRNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N2O2/c52-49-37-25-27(29-11-7-19-41-45(29)35-15-5-13-33-31-9-1-3-17-39(31)50(41)47(33)35)21-23-43(37)53-44-24-22-28(26-38(44)49)30-12-8-20-42-46(30)36-16-6-14-34-32-10-2-4-18-40(32)51(42)48(34)36/h1-26H.

What are the key properties of 2,7-bis(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)xanthen-9-one?

2,7-bis(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)xanthen-9-one has a molecular weight of 674.76 g/mol, XLogP of 12.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(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)xanthen-9-one is sourced from PubChem (CID 176758641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).