2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one

C43H33NO2 — CID 168812429

About 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one

2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one (PubChem CID 168812429) has the molecular formula C43H33NO2 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
• PubChem CID: 168812429
• Molecular Formula: C43H33NO2
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.25
• IUPAC Name: 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
• SMILES: CC1(C)c2ccccc2N2c3ccc(-c4ccc5oc6ccc(-c7ccccc7)cc6c(=O)c5c4)cc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C43H33NO2/c1-42(2)32-13-8-9-16-36(32)44-37-20-17-29(25-35(37)43(3,4)34-15-10-14-33(42)40(34)44)28-19-22-39-31(24-28)41(45)30-23-27(18-21-38(30)46-39)26-11-6-5-7-12-26/h5-25H,1-4H3
• InChIKey: XHVOSGHOQMVXPZ-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 33.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one?

The IUPAC name of 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one (CID 168812429) is 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one.

What is the SMILES notation for 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one?

The canonical SMILES for 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one is CC1(C)c2ccccc2N2c3ccc(-c4ccc5oc6ccc(-c7ccccc7)cc6c(=O)c5c4)cc3C(C)(C)c3cccc1c32.

What is the InChIKey of 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one?

The InChIKey is XHVOSGHOQMVXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NO2/c1-42(2)32-13-8-9-16-36(32)44-37-20-17-29(25-35(37)43(3,4)34-15-10-14-33(42)40(34)44)28-19-22-39-31(24-28)41(45)30-23-27(18-21-38(30)46-39)26-11-6-5-7-12-26/h5-25H,1-4H3.

What are the key properties of 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one?

2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one has a molecular weight of 595.74 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one is sourced from PubChem (CID 168812429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).