3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C79H44N2 — CID 155334009

About 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 155334009) has the molecular formula C79H44N2 and a molecular weight of 1021.23 g/mol. Its IUPAC name is 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 155334009
• Molecular Formula: C79H44N2
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.35
• IUPAC Name: 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cccc(-c3c4cccc(-c5cccc6c7cccc8c9ccccc9n(c56)c87)c4cc4c(-c5cccc6c7cccc8c9ccccc9n(c56)c87)cccc34)c2-c2c1ccc1ccccc21
• InChI: InChI=1S/C79H44N2/c1-2-19-46-45(18-1)42-43-69-73(46)74-63(36-17-39-68(74)79(69)66-37-7-3-20-49(66)50-21-4-8-38-67(50)79)72-53-26-11-24-47(55-28-13-32-59-61-34-15-30-57-51-22-5-9-40-70(51)80(75(55)59)77(57)61)64(53)44-65-48(25-12-27-54(65)72)56-29-14-33-60-62-35-16-31-58-52-23-6-10-41-71(52)81(76(56)60)78(58)62/h1-44H
• InChIKey: NJUINBVBMLAZHR-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 155334009) is 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)-c1ccccc1C21c2cccc(-c3c4cccc(-c5cccc6c7cccc8c9ccccc9n(c56)c87)c4cc4c(-c5cccc6c7cccc8c9ccccc9n(c56)c87)cccc34)c2-c2c1ccc1ccccc21.

What is the InChIKey of 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is NJUINBVBMLAZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H44N2/c1-2-19-46-45(18-1)42-43-69-73(46)74-63(36-17-39-68(74)79(69)66-37-7-3-20-49(66)50-21-4-8-38-67(50)79)72-53-26-11-24-47(55-28-13-32-59-61-34-15-30-57-51-22-5-9-40-70(51)80(75(55)59)77(57)61)64(53)44-65-48(25-12-27-54(65)72)56-29-14-33-60-62-35-16-31-58-52-23-6-10-41-71(52)81(76(56)60)78(58)62/h1-44H.

What are the key properties of 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 1021.23 g/mol, XLogP of 20.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 155334009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).