4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene

C38H23N4O2+ — CID 158889082

About 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene

4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene (PubChem CID 158889082) has the molecular formula C38H23N4O2+ and a molecular weight of 567.63 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
• PubChem CID: 158889082
• Molecular Formula: C38H23N4O2+
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.18
• IUPAC Name: 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
• SMILES: c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7-n7c8ccccc8c8ccc[n+]5c87)O6)C4O3)cc2)cc1
• InChI: InChI=1S/C38H23N4O2/c1-2-9-23(10-3-1)24-18-20-25(21-19-24)35-39-42-30-15-7-17-32-34(30)38(37(42)44-35)33-29(14-6-16-31(33)43-32)41-28-13-5-4-11-26(28)27-12-8-22-40(38)36(27)41/h1-22,37H/q+1
• InChIKey: ZLFSJWDFGFZMBJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 42.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The IUPAC name of 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene (CID 158889082) is 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene.

What is the SMILES notation for 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The canonical SMILES for 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene is c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7-n7c8ccccc8c8ccc[n+]5c87)O6)C4O3)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The InChIKey is ZLFSJWDFGFZMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N4O2/c1-2-9-23(10-3-1)24-18-20-25(21-19-24)35-39-42-30-15-7-17-32-34(30)38(37(42)44-35)33-29(14-6-16-31(33)43-32)41-28-13-5-4-11-26(28)27-12-8-22-40(38)36(27)41/h1-22,37H/q+1.

What are the key properties of 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene has a molecular weight of 567.63 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene is sourced from PubChem (CID 158889082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).