12-[4-(3-anthracen-2-yl-10-phenylanthracen-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

C60H37N — CID 130377478

About 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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 130377478) has the molecular formula C60H37N and a molecular weight of 771.96 g/mol. Its IUPAC name is 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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: 130377478
• Molecular Formula: C60H37N
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.29
• IUPAC Name: 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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: c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4ccc5cc6ccccc6cc5c4)cc23)cc1
• InChI: InChI=1S/C60H37N/c1-2-14-40(15-3-1)58-52-21-11-10-20-51(52)57(53-31-26-46(37-54(53)58)44-22-23-45-34-42-16-4-5-17-43(42)35-47(45)36-44)41-24-29-48(30-25-41)61-55-32-27-38-12-6-8-18-49(38)59(55)60-50-19-9-7-13-39(50)28-33-56(60)61/h1-37H
• InChIKey: KXLDRUDYCIYQGR-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	16.70
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-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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 130377478) is 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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 c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4ccc5cc6ccccc6cc5c4)cc23)cc1.

What is the InChIKey of 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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 KXLDRUDYCIYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N/c1-2-14-40(15-3-1)58-52-21-11-10-20-51(52)57(53-31-26-46(37-54(53)58)44-22-23-45-34-42-16-4-5-17-43(42)35-47(45)36-44)41-24-29-48(30-25-41)61-55-32-27-38-12-6-8-18-49(38)59(55)60-50-19-9-7-13-39(50)28-33-56(60)61/h1-37H.

What are the key properties of 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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-(3-anthracen-2-yl-10-phenylanthracen-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 771.96 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-anthracen-2-yl-10-phenylanthracen-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 130377478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).