2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one

C61H33NO2S2 — CID 176758603

About 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one

2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one (PubChem CID 176758603) has the molecular formula C61H33NO2S2 and a molecular weight of 876.07 g/mol. Its IUPAC name is 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one
• PubChem CID: 176758603
• Molecular Formula: C61H33NO2S2
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.20
• IUPAC Name: 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one
• SMILES: O=c1c2cc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)ccc2oc2ccc(-c3ccc4sc5ccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)cc5c4c3)cc12
• InChI: InChI=1S/C61H33NO2S2/c63-61-50-31-36(38-17-24-57-47(28-38)46-27-35(16-23-56(46)65-57)34-7-2-1-3-8-34)14-21-54(50)64-55-22-15-37(32-51(55)61)39-18-25-58-48(29-39)49-30-40(19-26-59(49)66-58)41-13-20-43-45-11-6-10-44-42-9-4-5-12-52(42)62(60(44)45)53(43)33-41/h1-33H
• InChIKey: CRTNRSLBGAOSGA-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 34.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one?

The IUPAC name of 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one (CID 176758603) is 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one.

What is the SMILES notation for 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one?

The canonical SMILES for 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one is O=c1c2cc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)ccc2oc2ccc(-c3ccc4sc5ccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)cc5c4c3)cc12.

What is the InChIKey of 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one?

The InChIKey is CRTNRSLBGAOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33NO2S2/c63-61-50-31-36(38-17-24-57-47(28-38)46-27-35(16-23-56(46)65-57)34-7-2-1-3-8-34)14-21-54(50)64-55-22-15-37(32-51(55)61)39-18-25-58-48(29-39)49-30-40(19-26-59(49)66-58)41-13-20-43-45-11-6-10-44-42-9-4-5-12-52(42)62(60(44)45)53(43)33-41/h1-33H.

What are the key properties of 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one?

2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one has a molecular weight of 876.07 g/mol, XLogP of 17.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(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)dibenzothiophen-2-yl]-7-(8-phenyldibenzothiophen-2-yl)xanthen-9-one is sourced from PubChem (CID 176758603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).