4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline

C43H42N4O5 — CID 121494224

About 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline

4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline (PubChem CID 121494224) has the molecular formula C43H42N4O5 and a molecular weight of 694.83 g/mol. Its IUPAC name is 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline.

Molecular Properties

• Compound Name: 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline
• PubChem CID: 121494224
• Molecular Formula: C43H42N4O5
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.32
• IUPAC Name: 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline
• SMILES: Nc1ccc(-c2ccc(-c3ccc(-c4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1
• InChI: InChI=1S/C43H42N4O5/c44-39-13-9-35(10-14-39)36-11-15-42(45-23-36)43-16-12-37(24-46-43)38-21-40-29-51-27-33-5-1-31(2-6-33)25-49-19-17-48-18-20-50-26-32-3-7-34(8-4-32)28-52-30-41(22-38)47-40/h1-16,21-24H,17-20,25-30,44H2
• InChIKey: XDWXMBXZISJOSG-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 110.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline?

The IUPAC name of 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline (CID 121494224) is 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline.

What is the SMILES notation for 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline?

The canonical SMILES for 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline is Nc1ccc(-c2ccc(-c3ccc(-c4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1.

What is the InChIKey of 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline?

The InChIKey is XDWXMBXZISJOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O5/c44-39-13-9-35(10-14-39)36-11-15-42(45-23-36)43-16-12-37(24-46-43)38-21-40-29-51-27-33-5-1-31(2-6-33)25-49-19-17-48-18-20-50-26-32-3-7-34(8-4-32)28-52-30-41(22-38)47-40/h1-16,21-24H,17-20,25-30,44H2.

What are the key properties of 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline?

4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline has a molecular weight of 694.83 g/mol, XLogP of 7.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]aniline is sourced from PubChem (CID 121494224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).