2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one

C39H26N2O2 — CID 146186079

About 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one

2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one (PubChem CID 146186079) has the molecular formula C39H26N2O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
• PubChem CID: 146186079
• Molecular Formula: C39H26N2O2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccncc2n1-c1cccc(-c2ccc3oc4ccccc4c(=O)c3c2)c1
• InChI: InChI=1S/C39H26N2O2/c1-39(2)30-12-5-3-10-26(30)36-31(39)15-16-32-37(36)27-18-19-40-22-33(27)41(32)25-9-7-8-23(20-25)24-14-17-35-29(21-24)38(42)28-11-4-6-13-34(28)43-35/h3-22H,1-2H3
• InChIKey: JRPSLSWOAIFYLF-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 48.03 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	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

The IUPAC name of 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one (CID 146186079) is 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one.

What is the SMILES notation for 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

The canonical SMILES for 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one is CC1(C)c2ccccc2-c2c1ccc1c2c2ccncc2n1-c1cccc(-c2ccc3oc4ccccc4c(=O)c3c2)c1.

What is the InChIKey of 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

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

What are the key properties of 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one has a molecular weight of 554.65 g/mol, XLogP of 9.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(14,14-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 146186079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).