4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene

C38H19N5S2 — CID 145413748

About 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene

4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene (PubChem CID 145413748) has the molecular formula C38H19N5S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
• PubChem CID: 145413748
• Molecular Formula: C38H19N5S2
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.11
• IUPAC Name: 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
• SMILES: S=C=Nc1nc2c(nc1N=C=S)-c1ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3cccc-2c13
• InChI: InChI=1S/C38H19N5S2/c44-20-39-37-38(40-21-45)42-36-30-17-16-24(28-12-7-13-29(34(28)30)35(36)41-37)23-18-19-33(25-9-2-1-8-22(23)25)43-31-14-5-3-10-26(31)27-11-4-6-15-32(27)43/h1-19H
• InChIKey: CJBHEVSTUFEBDW-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 55.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?

The IUPAC name of 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene (CID 145413748) is 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene.

What is the SMILES notation for 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?

The canonical SMILES for 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene is S=C=Nc1nc2c(nc1N=C=S)-c1ccc(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3cccc-2c13.

What is the InChIKey of 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?

The InChIKey is CJBHEVSTUFEBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N5S2/c44-20-39-37-38(40-21-45)42-36-30-17-16-24(28-12-7-13-29(34(28)30)35(36)41-37)23-18-19-33(25-9-2-1-8-22(23)25)43-31-14-5-3-10-26(31)27-11-4-6-15-32(27)43/h1-19H.

What are the key properties of 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?

4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene has a molecular weight of 609.74 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carbazol-9-ylnaphthalen-1-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene is sourced from PubChem (CID 145413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).