spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]

C39H21NO — CID 156523701

About spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]

spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene] (PubChem CID 156523701) has the molecular formula C39H21NO and a molecular weight of 519.60 g/mol. Its IUPAC name is spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene].

Molecular Properties

• Compound Name: spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]
• PubChem CID: 156523701
• Molecular Formula: C39H21NO
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccc3cccc4c3c2N2c3c-4cccc3-c3cccc4ccc1c2c34
• InChI: InChI=1S/C39H21NO/c1-3-16-32-28(14-1)39(29-15-2-4-17-33(29)41-32)30-20-18-22-8-5-10-24-26-12-7-13-27-25-11-6-9-23-19-21-31(39)38(35(23)25)40(36(26)27)37(30)34(22)24/h1-21H
• InChIKey: MFIIWZAEBHMPJA-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]?

The IUPAC name of spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene] (CID 156523701) is spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene].

What is the SMILES notation for spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]?

The canonical SMILES for spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene] is c1ccc2c(c1)Oc1ccccc1C21c2ccc3cccc4c3c2N2c3c-4cccc3-c3cccc4ccc1c2c34.

What is the InChIKey of spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]?

The InChIKey is MFIIWZAEBHMPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21NO/c1-3-16-32-28(14-1)39(29-15-2-4-17-33(29)41-32)30-20-18-22-8-5-10-24-26-12-7-13-27-25-11-6-9-23-19-21-31(39)38(35(23)25)40(36(26)27)37(30)34(22)24/h1-21H.

What are the key properties of spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene]?

spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene] has a molecular weight of 519.60 g/mol, XLogP of 10.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene-12,9'-xanthene] is sourced from PubChem (CID 156523701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).