5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C42H29NO3 — CID 168851801

About 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 168851801) has the molecular formula C42H29NO3 and a molecular weight of 595.70 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 168851801
• Molecular Formula: C42H29NO3
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.21
• IUPAC Name: 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(OC)cc1)(c1ccc2oc4ccccc4c2c1)C=C3
• InChI: InChI=1S/C42H29NO3/c1-41(2)35-24-27(43-3)16-19-32(35)38-30-10-5-6-11-31(30)40-33(39(38)41)21-22-42(46-40,25-13-17-28(44-4)18-14-25)26-15-20-37-34(23-26)29-9-7-8-12-36(29)45-37/h5-24H,1-2,4H3
• InChIKey: HPYOHPNAFOTLAN-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 35.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 168851801) is 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(OC)cc1)(c1ccc2oc4ccccc4c2c1)C=C3.

What is the InChIKey of 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is HPYOHPNAFOTLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NO3/c1-41(2)35-24-27(43-3)16-19-32(35)38-30-10-5-6-11-31(30)40-33(39(38)41)21-22-42(46-40,25-13-17-28(44-4)18-14-25)26-15-20-37-34(23-26)29-9-7-8-12-36(29)45-37/h5-24H,1-2,4H3.

What are the key properties of 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 595.70 g/mol, XLogP of 10.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).