4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile

C49H27N5 — CID 176850334

About 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile

4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile (PubChem CID 176850334) has the molecular formula C49H27N5 and a molecular weight of 693.84 g/mol. Its IUPAC name is 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile
• PubChem CID: 176850334
• Molecular Formula: C49H27N5
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.28
• IUPAC Name: 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-c2ccccc2)c([N+]#[C-])c(-n2c3cccc4c5cccnc5c5cccc2c5c43)c1-c1ccccc1
• InChI: InChI=1S/C49H27N5/c1-51-47-42(30-15-4-2-5-16-30)37(29-50)48(53-38-24-10-8-19-32(38)33-20-9-11-25-39(33)53)43(31-17-6-3-7-18-31)49(47)54-40-26-12-21-34-35-23-14-28-52-46(35)36-22-13-27-41(54)45(36)44(34)40/h2-28H/i8D,9D,10D,11D,19D,20D,24D,25D
• InChIKey: UPDVFUWCQLZBQL-PMTRVODDSA-N
• XLogP: 12.78
• TPSA: 50.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile (CID 176850334) is 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-c2ccccc2)c([N+]#[C-])c(-n2c3cccc4c5cccnc5c5cccc2c5c43)c1-c1ccccc1.

What is the InChIKey of 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile?

The InChIKey is UPDVFUWCQLZBQL-PMTRVODDSA-N. The full InChI is InChI=1S/C49H27N5/c1-51-47-42(30-15-4-2-5-16-30)37(29-50)48(53-38-24-10-8-19-32(38)33-20-9-11-25-39(33)53)43(31-17-6-3-7-18-31)49(47)54-40-26-12-21-34-35-23-14-28-52-46(35)36-22-13-27-41(54)45(36)44(34)40/h2-28H/i8D,9D,10D,11D,19D,20D,24D,25D.

What are the key properties of 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile?

4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile has a molecular weight of 693.84 g/mol, XLogP of 12.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).