benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate

C35H26N2O3 — CID 138574131

About benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate

benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate (PubChem CID 138574131) has the molecular formula C35H26N2O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate.

Molecular Properties

• Compound Name: benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate
• PubChem CID: 138574131
• Molecular Formula: C35H26N2O3
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.19
• IUPAC Name: benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccccc1)c1cccc(-c2ccc3c(c2)Oc2cc4c(cc2O3)-c2ccccc2C4(C)C)c1
• InChI: InChI=1S/C35H26N2O3/c1-35(2)27-14-7-6-13-25(27)26-19-31-32(20-28(26)35)39-30-18-23(15-16-29(30)38-31)22-11-8-12-24(17-22)34(37)40-33(36)21-9-4-3-5-10-21/h3-20,36-37H,1-2H3/b36-33+,37-34-
• InChIKey: GYFBPPUAKYAGAP-KRIGZLOOSA-N
• XLogP: 8.93
• TPSA: 75.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate?

The IUPAC name of benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate (CID 138574131) is benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate.

What is the SMILES notation for benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate?

The canonical SMILES for benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1cccc(-c2ccc3c(c2)Oc2cc4c(cc2O3)-c2ccccc2C4(C)C)c1.

What is the InChIKey of benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate?

The InChIKey is GYFBPPUAKYAGAP-KRIGZLOOSA-N. The full InChI is InChI=1S/C35H26N2O3/c1-35(2)27-14-7-6-13-25(27)26-19-31-32(20-28(26)35)39-30-18-23(15-16-29(30)38-31)22-11-8-12-24(17-22)34(37)40-33(36)21-9-4-3-5-10-21/h3-20,36-37H,1-2H3/b36-33+,37-34-.

What are the key properties of benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate?

benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate has a molecular weight of 522.60 g/mol, XLogP of 8.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzenecarboximidoyl 3-(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-17-yl)benzenecarboximidate is sourced from PubChem (CID 138574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).