12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C68H41N — CID 130377452

About 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 130377452) has the molecular formula C68H41N and a molecular weight of 872.08 g/mol. Its IUPAC name is 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 130377452
• Molecular Formula: C68H41N
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.32
• IUPAC Name: 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc2cc3cc(-c4c5ccccc5c(-c5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5)c5ccc(-c6c7ccccc7cc7ccccc67)cc45)ccc3cc2c1
• InChI: InChI=1S/C68H41N/c1-2-16-46-38-52-40-50(26-25-47(52)37-45(46)15-1)66-59-24-12-11-23-58(59)64(60-34-29-51(41-61(60)66)65-56-21-9-5-17-48(56)39-49-18-6-10-22-57(49)65)44-27-32-53(33-28-44)69-62-35-30-42-13-3-7-19-54(42)67(62)68-55-20-8-4-14-43(55)31-36-63(68)69/h1-41H
• InChIKey: NYBXWMNNUYEXIW-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 130377452) is 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2cc3cc(-c4c5ccccc5c(-c5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5)c5ccc(-c6c7ccccc7cc7ccccc67)cc45)ccc3cc2c1.

What is the InChIKey of 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is NYBXWMNNUYEXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N/c1-2-16-46-38-52-40-50(26-25-47(52)37-45(46)15-1)66-59-24-12-11-23-58(59)64(60-34-29-51(41-61(60)66)65-56-21-9-5-17-48(56)39-49-18-6-10-22-57(49)65)44-27-32-53(33-28-44)69-62-35-30-42-13-3-7-19-54(42)67(62)68-55-20-8-4-14-43(55)31-36-63(68)69/h1-41H.

What are the key properties of 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 872.08 g/mol, XLogP of 19.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 130377452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).