5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C36H22N2O — CID 164795493

About 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 164795493) has the molecular formula C36H22N2O and a molecular weight of 506.63 g/mol. Its IUPAC name is 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 164795493
• Molecular Formula: C36H22N2O
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.22
• IUPAC Name: 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1
• InChI: InChI=1S/C36H22N2O/c1-3-11-30-26(8-1)27-9-2-4-12-31(27)37(30)25-19-16-23(17-20-25)24-18-21-32-29(22-24)28-10-7-15-35-36(28)38(32)33-13-5-6-14-34(33)39-35/h1-22H/i1D,2D,3D,4D,8D,9D,11D,12D
• InChIKey: NXDOVSFPJVOORY-MUOSYGOPSA-N
• XLogP: 9.65
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 164795493) is 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1.

What is the InChIKey of 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is NXDOVSFPJVOORY-MUOSYGOPSA-N. The full InChI is InChI=1S/C36H22N2O/c1-3-11-30-26(8-1)27-9-2-4-12-31(27)37(30)25-19-16-23(17-20-25)24-18-21-32-29(22-24)28-10-7-15-35-36(28)38(32)33-13-5-6-14-34(33)39-35/h1-22H/i1D,2D,3D,4D,8D,9D,11D,12D.

What are the key properties of 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 506.63 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).