19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

C38H24N4O — CID 140825439

About 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (PubChem CID 140825439) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• PubChem CID: 140825439
• Molecular Formula: C38H24N4O
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.20
• IUPAC Name: 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3cccc(-c4nc5c(nc6oc7ccccc7n65)c5ccccc45)c3)ccc1-2
• InChI: InChI=1S/C38H24N4O/c1-38(2)30-20-23(15-17-26(30)27-18-16-25(39-3)21-31(27)38)22-9-8-10-24(19-22)34-28-11-4-5-12-29(28)35-36(40-34)42-32-13-6-7-14-33(32)43-37(42)41-35/h4-21H,1-2H3
• InChIKey: QOIZGCICINSYHV-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 47.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The IUPAC name of 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (CID 140825439) is 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

What is the SMILES notation for 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The canonical SMILES for 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3cccc(-c4nc5c(nc6oc7ccccc7n65)c5ccccc45)c3)ccc1-2.

What is the InChIKey of 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

The InChIKey is QOIZGCICINSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O/c1-38(2)30-20-23(15-17-26(30)27-18-16-25(39-3)21-31(27)38)22-9-8-10-24(19-22)34-28-11-4-5-12-29(28)35-36(40-34)42-32-13-6-7-14-33(32)43-37(42)41-35/h4-21H,1-2H3.

What are the key properties of 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?

19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene has a molecular weight of 552.64 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-9-oxa-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is sourced from PubChem (CID 140825439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).