4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene

C39H23N3 — CID 158849641

About 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene

4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene (PubChem CID 158849641) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene.

Molecular Properties

• Compound Name: 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene
• PubChem CID: 158849641
• Molecular Formula: C39H23N3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.19
• IUPAC Name: 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene
• SMILES: c1ccc(-c2nc3nc(n2)c2ccc4ccc5ccc6ccc(cc6c5c4c2)c2cccc(c2)c2cccc3c2)cc1
• InChI: InChI=1S/C39H23N3/c1-2-6-27(7-3-1)37-40-38-32-11-5-10-30(21-32)28-8-4-9-29(20-28)31-18-14-24-12-16-26-17-13-25-15-19-33(39(41-37)42-38)23-35(25)36(26)34(24)22-31/h1-23H
• InChIKey: YCZPJMPKLWMSSI-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene?

The IUPAC name of 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene (CID 158849641) is 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene.

What is the SMILES notation for 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene?

The canonical SMILES for 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene is c1ccc(-c2nc3nc(n2)c2ccc4ccc5ccc6ccc(cc6c5c4c2)c2cccc(c2)c2cccc3c2)cc1.

What is the InChIKey of 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene?

The InChIKey is YCZPJMPKLWMSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-6-27(7-3-1)37-40-38-32-11-5-10-30(21-32)28-8-4-9-29(20-28)31-18-14-24-12-16-26-17-13-25-15-19-33(39(41-37)42-38)23-35(25)36(26)34(24)22-31/h1-23H.

What are the key properties of 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene?

4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene has a molecular weight of 533.63 g/mol, XLogP of 10.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene is sourced from PubChem (CID 158849641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).