N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine

C66H43NOS — CID 135229601

About N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine (PubChem CID 135229601) has the molecular formula C66H43NOS and a molecular weight of 898.14 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine
• PubChem CID: 135229601
• Molecular Formula: C66H43NOS
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.31
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C54c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3cccc4sc5ccccc5c34)cc21
• InChI: InChI=1S/C66H43NOS/c1-65(2)52-23-10-7-19-48(52)49-36-35-44(39-57(49)65)67(58-26-14-28-60-62(58)51-21-9-12-27-59(51)69-60)43-33-29-42(30-34-43)45-22-13-25-54-61(45)50-20-8-11-24-53(50)66(54)55-37-31-40-15-3-5-17-46(40)63(55)68-64-47-18-6-4-16-41(47)32-38-56(64)66/h3-39H,1-2H3
• InChIKey: WQQAAHWSFNOVOD-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine (CID 135229601) is N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C54c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3cccc4sc5ccccc5c34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine?

The InChIKey is WQQAAHWSFNOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NOS/c1-65(2)52-23-10-7-19-48(52)49-36-35-44(39-57(49)65)67(58-26-14-28-60-62(58)51-21-9-12-27-59(51)69-60)43-33-29-42(30-34-43)45-22-13-25-54-61(45)50-20-8-11-24-53(50)66(54)55-37-31-40-15-3-5-17-46(40)63(55)68-64-47-18-6-4-16-41(47)32-38-56(64)66/h3-39H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine?

N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine has a molecular weight of 898.14 g/mol, XLogP of 18.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 135229601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).