4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran

C100H56O2 — CID 167079069

About 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran

4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 167079069) has the molecular formula C100H56O2 and a molecular weight of 1289.55 g/mol. Its IUPAC name is 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 167079069
• Molecular Formula: C100H56O2
• Molecular Weight: 1289.55 g/mol
• Exact Mass: 1288.43
• IUPAC Name: 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc2cc3c(cc2c1)oc1cccc(-c2c4ccccc4c(-c4cc5c6ccccc6c6cc(-c7ccc(-c8c9ccccc9c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)c9ccccc89)c8c7oc7cc9ccccc9cc78)ccc6c5c5ccccc45)c4ccccc24)c13
• InChI: InChI=1S/C100H56O2/c1-3-24-59-54-91-88(50-57(59)22-1)98-82(42-21-43-90(98)101-91)94-77-38-17-19-40-79(77)97(80-41-20-18-39-78(80)94)87-56-86-69-31-10-9-30-68(69)85-52-61(44-47-81(85)96(86)72-33-12-11-32-70(72)87)63-48-49-83(99-89-51-58-23-2-4-25-60(58)55-92(89)102-100(63)99)95-75-36-15-13-34-73(75)93(74-35-14-16-37-76(74)95)62-45-46-71-66-28-6-5-26-64(66)65-27-7-8-29-67(65)84(71)53-62/h1-56H
• InChIKey: ZDCDESRCLYLYGD-UHFFFAOYSA-N
• XLogP: 28.81
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.55
LogP ≤ 5	28.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (CID 167079069) is 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1cccc(-c2c4ccccc4c(-c4cc5c6ccccc6c6cc(-c7ccc(-c8c9ccccc9c(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)c9ccccc89)c8c7oc7cc9ccccc9cc78)ccc6c5c5ccccc45)c4ccccc24)c13.

What is the InChIKey of 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The InChIKey is ZDCDESRCLYLYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H56O2/c1-3-24-59-54-91-88(50-57(59)22-1)98-82(42-21-43-90(98)101-91)94-77-38-17-19-40-79(77)97(80-41-20-18-39-78(80)94)87-56-86-69-31-10-9-30-68(69)85-52-61(44-47-81(85)96(86)72-33-12-11-32-70(72)87)63-48-49-83(99-89-51-58-23-2-4-25-60(58)55-92(89)102-100(63)99)95-75-36-15-13-34-73(75)93(74-35-14-16-37-76(74)95)62-45-46-71-66-28-6-5-26-64(66)65-27-7-8-29-67(65)84(71)53-62/h1-56H.

What are the key properties of 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 1289.55 g/mol, XLogP of 28.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[21-(10-naphtho[2,3-b][1]benzofuran-1-ylanthracen-9-yl)-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-1-(10-triphenylen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 167079069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).