10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C46H31N3 — CID 139567161

About 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567161) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567161
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)cc3)c21
• InChI: InChI=1S/C46H31N3/c1-46(2)38-17-6-5-15-36(38)44-42(46)40(41-34-14-4-3-10-29(34)22-23-39(41)49-44)30-20-18-28(19-21-30)31-11-7-12-32(26-31)37-27-33-13-8-24-47-43(33)45-35(37)16-9-25-48-45/h3-27H,1-2H3
• InChIKey: MRPOIHHZZCGQEB-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567161) is 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)cc3)c21.

What is the InChIKey of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is MRPOIHHZZCGQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)38-17-6-5-15-36(38)44-42(46)40(41-34-14-4-3-10-29(34)22-23-39(41)49-44)30-20-18-28(19-21-30)31-11-7-12-32(26-31)37-27-33-13-8-24-47-43(33)45-35(37)16-9-25-48-45/h3-27H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 625.78 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).