5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene

C36H22N2 — CID 126699843

About 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene

5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene (PubChem CID 126699843) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene.

Molecular Properties

• Compound Name: 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
• PubChem CID: 126699843
• Molecular Formula: C36H22N2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.18
• IUPAC Name: 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cccc3c5ccccc5n(c23)-c2ccccc2-4)cc1
• InChI: InChI=1S/C36H22N2/c1-2-11-23(12-3-1)37-32-18-7-6-15-26(32)31-21-29-25-14-5-9-20-34(25)38-33-19-8-4-13-24(33)27-16-10-17-28(36(27)38)30(29)22-35(31)37/h1-22H
• InChIKey: SFAGLSYLEQLCKY-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene?

The IUPAC name of 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene (CID 126699843) is 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene.

What is the SMILES notation for 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene?

The canonical SMILES for 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cccc3c5ccccc5n(c23)-c2ccccc2-4)cc1.

What is the InChIKey of 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene?

The InChIKey is SFAGLSYLEQLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-2-11-23(12-3-1)37-32-18-7-6-15-26(32)31-21-29-25-14-5-9-20-34(25)38-33-19-8-4-13-24(33)27-16-10-17-28(36(27)38)30(29)22-35(31)37/h1-22H.

What are the key properties of 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene?

5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene has a molecular weight of 482.59 g/mol, XLogP of 9.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-5,21-diazaoctacyclo[19.10.1.02,14.04,12.06,11.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,6,8,10,12,15,17,19,22,24,26,28(32),29-pentadecaene is sourced from PubChem (CID 126699843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).