2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile

C62H31N5O3 — CID 166572138

About 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile

2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile (PubChem CID 166572138) has the molecular formula C62H31N5O3 and a molecular weight of 924.15 g/mol. Its IUPAC name is 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
• PubChem CID: 166572138
• Molecular Formula: C62H31N5O3
• Molecular Weight: 924.15 g/mol
• Exact Mass: 923.43
• IUPAC Name: 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c65)c4C#N)c32)c1[2H]
• InChI: InChI=1S/C62H31N5O3/c1-64-55-51(66-48-21-9-3-15-35(48)41-27-30-44-38-18-6-12-24-53(38)69-61(44)58(41)66)32-50(65-47-20-8-2-14-34(47)40-26-29-43-37-17-5-11-23-52(37)68-60(43)57(40)65)46(33-63)56(55)67-49-22-10-4-16-36(49)42-28-31-45-39-19-7-13-25-54(39)70-62(45)59(42)67/h2-32H/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,30D,31D
• InChIKey: BMUAYGCNLIVSPZ-QJPGDZCJSA-N
• XLogP: 17.10
• TPSA: 82.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.15
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile (CID 166572138) is 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c65)c4C#N)c32)c1[2H].

What is the InChIKey of 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The InChIKey is BMUAYGCNLIVSPZ-QJPGDZCJSA-N. The full InChI is InChI=1S/C62H31N5O3/c1-64-55-51(66-48-21-9-3-15-35(48)41-27-30-44-38-18-6-12-24-53(38)69-61(44)58(41)66)32-50(65-47-20-8-2-14-34(47)40-26-29-43-37-17-5-11-23-52(37)68-60(43)57(40)65)46(33-63)56(55)67-49-22-10-4-16-36(49)42-28-31-45-39-19-7-13-25-54(39)70-62(45)59(42)67/h2-32H/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,30D,31D.

What are the key properties of 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile has a molecular weight of 924.15 g/mol, XLogP of 17.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 166572138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).