3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile

C62H31N5O3 — CID 166572411

About 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile

3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile (PubChem CID 166572411) has the molecular formula C62H31N5O3 and a molecular weight of 924.15 g/mol. Its IUPAC name is 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile
• PubChem CID: 166572411
• Molecular Formula: C62H31N5O3
• Molecular Weight: 924.15 g/mol
• Exact Mass: 923.43
• IUPAC Name: 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c3c3c([2H])c([2H])c([2H])c([2H])c3n2-c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)c([N+]#[C-])c2C#N)c1[2H]
• InChI: InChI=1S/C62H31N5O3/c1-64-58-43(33-63)50(65-44-20-8-2-17-40(44)55-47(65)29-26-37-34-14-5-11-23-52(34)68-60(37)55)32-51(66-45-21-9-3-18-41(45)56-48(66)30-27-38-35-15-6-12-24-53(35)69-61(38)56)59(58)67-46-22-10-4-19-42(46)57-49(67)31-28-39-36-16-7-13-25-54(36)70-62(39)57/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: PMJATHRMNRKNGX-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 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile?

The IUPAC name of 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile (CID 166572411) is 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile.

What is the SMILES notation for 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile?

The canonical SMILES for 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c3c3c([2H])c([2H])c([2H])c([2H])c3n2-c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)c([N+]#[C-])c2C#N)c1[2H].

What is the InChIKey of 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile?

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

3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-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 3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile is sourced from PubChem (CID 166572411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).