12-[4-[3-(4-ethylphenyl)-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

C54H37N — CID 130377434

About 12-[4-[3-(4-ethylphenyl)-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-(4-ethylphenyl)-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 130377434) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is 12-[4-[3-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 130377434
• Molecular Formula: C54H37N
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.29
• IUPAC Name: 12-[4-[3-(4-ethylphenyl)-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: CCc1ccc(-c2ccc3c(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)c4ccccc4c(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C54H37N/c1-2-35-20-22-36(23-21-35)41-26-31-47-48(34-41)52(39-14-4-3-5-15-39)46-19-11-10-18-45(46)51(47)40-24-29-42(30-25-40)55-49-32-27-37-12-6-8-16-43(37)53(49)54-44-17-9-7-13-38(44)28-33-50(54)55/h3-34H,2H2,1H3
• InChIKey: LCMRGOUEJQFHTF-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	14.96
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-(4-ethylphenyl)-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-(4-ethylphenyl)-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 130377434) is 12-[4-[3-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-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 CCc1ccc(-c2ccc3c(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)c4ccccc4c(-c4ccccc4)c3c2)cc1.

What is the InChIKey of 12-[4-[3-(4-ethylphenyl)-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 LCMRGOUEJQFHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-2-35-20-22-36(23-21-35)41-26-31-47-48(34-41)52(39-14-4-3-5-15-39)46-19-11-10-18-45(46)51(47)40-24-29-42(30-25-40)55-49-32-27-37-12-6-8-16-43(37)53(49)54-44-17-9-7-13-38(44)28-33-50(54)55/h3-34H,2H2,1H3.

What are the key properties of 12-[4-[3-(4-ethylphenyl)-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-(4-ethylphenyl)-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 699.90 g/mol, XLogP of 14.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-(4-ethylphenyl)-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 130377434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).