3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene

C43H27N3 — CID 167611379

About 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene

3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene (PubChem CID 167611379) has the molecular formula C43H27N3 and a molecular weight of 610.86 g/mol. Its IUPAC name is 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene
• PubChem CID: 167611379
• Molecular Formula: C43H27N3
• Molecular Weight: 610.86 g/mol
• Exact Mass: 610.38
• IUPAC Name: 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c(c([2H])c([2H])c32)-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(c32)C4)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C43H27N3/c1-5-18-34-28(13-1)29-14-2-6-19-35(29)44(34)39-22-9-10-23-40(39)45-37-21-8-4-16-32(37)42-33-26-27-12-11-17-31-30-15-3-7-20-36(30)46(43(27)31)38(33)24-25-41(42)45/h1-25H,26H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: OWCLOYYNPUBIRI-OKCIXFDCSA-N
• XLogP: 10.88
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.86
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene?

The IUPAC name of 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene (CID 167611379) is 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene.

What is the SMILES notation for 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene?

The canonical SMILES for 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c(c([2H])c([2H])c32)-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(c32)C4)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene?

The InChIKey is OWCLOYYNPUBIRI-OKCIXFDCSA-N. The full InChI is InChI=1S/C43H27N3/c1-5-18-34-28(13-1)29-14-2-6-19-35(29)44(34)39-22-9-10-23-40(39)45-37-21-8-4-16-32(37)42-33-26-27-12-11-17-31-30-15-3-7-20-36(30)46(43(27)31)38(33)24-25-41(42)45/h1-25H,26H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene?

3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene has a molecular weight of 610.86 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,8,9,10,11,17,18,19,22,23,24,25-tridecadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,6-diazaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16(27),17,19,21,23,25-dodecaene is sourced from PubChem (CID 167611379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).