3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C58H34N4S — CID 142481686

About 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 142481686) has the molecular formula C58H34N4S and a molecular weight of 819.00 g/mol. Its IUPAC name is 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 142481686
• Molecular Formula: C58H34N4S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.25
• IUPAC Name: 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5ccc6c(c5)sc5ccccc56)ccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1
• InChI: InChI=1S/C58H34N4S/c1-3-15-35(16-4-1)55-59-56(36-17-5-2-6-18-36)61-57(60-55)43-22-14-24-47-53(43)44-33-37(38-29-31-41-40-20-8-12-28-51(40)63-52(41)34-38)30-32-45(44)58(47)46-23-9-11-27-50(46)62-49-26-10-7-19-39(49)42-21-13-25-48(58)54(42)62/h1-34H
• InChIKey: CGGILPOOSDNQDD-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 142481686) is 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cc(-c5ccc6c(c5)sc5ccccc56)ccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1.

What is the InChIKey of 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is CGGILPOOSDNQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S/c1-3-15-35(16-4-1)55-59-56(36-17-5-2-6-18-36)61-57(60-55)43-22-14-24-47-53(43)44-33-37(38-29-31-41-40-20-8-12-28-51(40)63-52(41)34-38)30-32-45(44)58(47)46-23-9-11-27-50(46)62-49-26-10-7-19-39(49)42-21-13-25-48(58)54(42)62/h1-34H.

What are the key properties of 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 819.00 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 142481686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).