3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene

C49H31N3 — CID 167571385

About 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene

3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene (PubChem CID 167571385) has the molecular formula C49H31N3 and a molecular weight of 689.98 g/mol. Its IUPAC name is 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
• PubChem CID: 167571385
• Molecular Formula: C49H31N3
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.43
• IUPAC Name: 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c6c7c([2H])c(C)c([2H])c8c7c7c(c([2H])c([2H])c([2H])c7n5c64)n8-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C49H31N3/c1-30-26-40-37-18-10-17-36-39-29-32(31-22-24-42-38(28-31)35-16-8-9-19-41(35)50(42)33-12-4-2-5-13-33)23-25-43(39)52(49(36)37)45-21-11-20-44-48(45)47(40)46(27-30)51(44)34-14-6-3-7-15-34/h2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: ZPSWXGXWROQJLY-SUYITZHQSA-N
• XLogP: 13.01
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene?

The IUPAC name of 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene (CID 167571385) is 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene.

What is the SMILES notation for 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene?

The canonical SMILES for 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c6c7c([2H])c(C)c([2H])c8c7c7c(c([2H])c([2H])c([2H])c7n5c64)n8-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene?

The InChIKey is ZPSWXGXWROQJLY-SUYITZHQSA-N. The full InChI is InChI=1S/C49H31N3/c1-30-26-40-37-18-10-17-36-39-29-32(31-22-24-42-38(28-31)35-16-8-9-19-41(35)50(42)33-12-4-2-5-13-33)23-25-43(39)52(49(36)37)45-21-11-20-44-48(45)47(40)46(27-30)51(44)34-14-6-3-7-15-34/h2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.

What are the key properties of 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene?

3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene has a molecular weight of 689.98 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,10,11,12,16,17,19,22,23,24-undecadeuterio-18-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-4-methyl-26-(2,3,4,5,6-pentadeuteriophenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene is sourced from PubChem (CID 167571385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).