2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline

C39H26N2O2 — CID 138573749

About 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline

2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline (PubChem CID 138573749) has the molecular formula C39H26N2O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 138573749
• Molecular Formula: C39H26N2O2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1O3
• InChI: InChI=1S/C39H26N2O2/c1-39(2)30-8-4-3-7-28(30)29-21-35-36(22-31(29)39)42-33-18-16-27(20-34(33)43-35)23-9-11-24(12-10-23)32-17-15-26-14-13-25-6-5-19-40-37(25)38(26)41-32/h3-22H,1-2H3
• InChIKey: OELRXXDVTUQUTC-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline (CID 138573749) is 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1O3.

What is the InChIKey of 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline?

The InChIKey is OELRXXDVTUQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O2/c1-39(2)30-8-4-3-7-28(30)29-21-35-36(22-31(29)39)42-33-18-16-27(20-34(33)43-35)23-9-11-24(12-10-23)32-17-15-26-14-13-25-6-5-19-40-37(25)38(26)41-32/h3-22H,1-2H3.

What are the key properties of 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline?

2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline has a molecular weight of 554.65 g/mol, XLogP of 10.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 138573749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).