12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]

C44H23Br2NO — CID 145430899

About 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]

12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene] (PubChem CID 145430899) has the molecular formula C44H23Br2NO and a molecular weight of 741.48 g/mol. Its IUPAC name is 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene].

Molecular Properties

• Compound Name: 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]
• PubChem CID: 145430899
• Molecular Formula: C44H23Br2NO
• Molecular Weight: 741.48 g/mol
• Exact Mass: 739.01
• IUPAC Name: 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]
• SMILES: Brc1cc2c(c3c1-c1ccccc1C3)-c1c(cc(Br)c3oc4ccccc4c13)C21c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C44H23Br2NO/c45-33-21-31-39(28-20-23-10-1-2-11-24(23)38(28)33)41-32(22-34(46)43-40(41)27-13-4-8-19-37(27)48-43)44(31)29-15-5-7-18-36(29)47-35-17-6-3-12-25(35)26-14-9-16-30(44)42(26)47/h1-19,21-22H,20H2
• InChIKey: RYNJVFHHUHUKEZ-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.48
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]?

The IUPAC name of 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene] (CID 145430899) is 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene].

What is the SMILES notation for 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]?

The canonical SMILES for 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene] is Brc1cc2c(c3c1-c1ccccc1C3)-c1c(cc(Br)c3oc4ccccc4c13)C21c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]?

The InChIKey is RYNJVFHHUHUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23Br2NO/c45-33-21-31-39(28-20-23-10-1-2-11-24(23)38(28)33)41-32(22-34(46)43-40(41)27-13-4-8-19-37(27)48-43)44(31)29-15-5-7-18-36(29)47-35-17-6-3-12-25(35)26-14-9-16-30(44)42(26)47/h1-19,21-22H,20H2.

What are the key properties of 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]?

12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene] has a molecular weight of 741.48 g/mol, XLogP of 12.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12',18'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene] is sourced from PubChem (CID 145430899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).