6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene

C48H34N4O — CID 163966434

About 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene

6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene (PubChem CID 163966434) has the molecular formula C48H34N4O and a molecular weight of 682.83 g/mol. Its IUPAC name is 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
• PubChem CID: 163966434
• Molecular Formula: C48H34N4O
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.27
• IUPAC Name: 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
• SMILES: CC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5ccc6c7ccccc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)cc4n2c31
• InChI: InChI=1S/C48H34N4O/c1-48(2,3)39-25-26-49-47-42(39)37-19-12-18-36-35-24-22-32(28-41(35)52(47)45(36)37)53-31-21-23-33-34-17-10-11-20-40(34)51-44(30-15-8-5-9-16-30)43(29-13-6-4-7-14-29)50-46(51)38(33)27-31/h4-28H,1-3H3
• InChIKey: PJDCGGYEFSBHCV-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 43.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The IUPAC name of 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene (CID 163966434) is 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene.

What is the SMILES notation for 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The canonical SMILES for 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene is CC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5ccc6c7ccccc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)cc4n2c31.

What is the InChIKey of 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The InChIKey is PJDCGGYEFSBHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O/c1-48(2,3)39-25-26-49-47-42(39)37-19-12-18-36-35-24-22-32(28-41(35)52(47)45(36)37)53-31-21-23-33-34-17-10-11-20-40(34)51-44(30-15-8-5-9-16-30)43(29-13-6-4-7-14-29)50-46(51)38(33)27-31/h4-28H,1-3H3.

What are the key properties of 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 682.83 g/mol, XLogP of 12.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 163966434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).