21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

C62H36N2S — CID 130394023

About 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (PubChem CID 130394023) has the molecular formula C62H36N2S and a molecular weight of 841.05 g/mol. Its IUPAC name is 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• PubChem CID: 130394023
• Molecular Formula: C62H36N2S
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.26
• IUPAC Name: 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c2c(-c2cc(-c3cccc4c3sc3ccccc34)cc(-n3c4ccccc4c4ccccc43)c2)nc2ccccc21
• InChI: InChI=1S/C62H36N2S/c1-8-25-50-41(16-1)42-17-2-9-26-51(42)62(50)52-27-10-3-22-49(52)58-53(62)33-32-47-43-18-4-11-28-54(43)63-60(59(47)58)38-34-37(40-23-15-24-48-46-21-7-14-31-57(46)65-61(40)48)35-39(36-38)64-55-29-12-5-19-44(55)45-20-6-13-30-56(45)64/h1-36H
• InChIKey: CPQBNZOIKLCVIN-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The IUPAC name of 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (CID 130394023) is 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

What is the SMILES notation for 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The canonical SMILES for 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c2c(-c2cc(-c3cccc4c3sc3ccccc34)cc(-n3c4ccccc4c4ccccc43)c2)nc2ccccc21.

What is the InChIKey of 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The InChIKey is CPQBNZOIKLCVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2S/c1-8-25-50-41(16-1)42-17-2-9-26-51(42)62(50)52-27-10-3-22-49(52)58-53(62)33-32-47-43-18-4-11-28-54(43)63-60(59(47)58)38-34-37(40-23-15-24-48-46-21-7-14-31-57(46)65-61(40)48)35-39(36-38)64-55-29-12-5-19-44(55)45-20-6-13-30-56(45)64/h1-36H.

What are the key properties of 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] has a molecular weight of 841.05 g/mol, XLogP of 16.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is sourced from PubChem (CID 130394023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).