[8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C120H77F6N7O7S4 — CID 160995321

About [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 160995321) has the molecular formula C120H77F6N7O7S4 and a molecular weight of 1971.23 g/mol. Its IUPAC name is [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 160995321
• Molecular Formula: C120H77F6N7O7S4
• Molecular Weight: 1971.23 g/mol
• Exact Mass: 1969.47
• IUPAC Name: [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4oc5c(N(c6ccccc6)c6ccc7c8ccccc8n(-c8cccc9ccccc89)c7c6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)cc21.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4c5ccccc5ccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5c6ncccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C62H42F3N3O4S.C58H35F3N4O3S3/c1-61(2)53-25-13-11-23-47(53)48-31-28-43(35-54(48)61)66(40-18-5-3-6-19-40)42-30-33-59-51(34-42)52-37-45(72-73(69,70)62(63,64)65)38-58(60(52)71-59)67(41-20-7-4-8-21-41)44-29-32-50-49-24-12-14-26-56(49)68(57(50)36-44)55-27-15-17-39-16-9-10-22-46(39)55;59-58(60,61)71(66,67)68-43-34-49-48-31-40(63(37-14-4-1-5-15-37)42-23-27-46-51(33-42)65(39-18-8-3-9-19-39)50-21-12-30-62-55(46)50)24-28-54(48)70-57(49)52(35-43)64(38-16-6-2-7-17-38)41-25-29-53-47(32-41)45-26-22-36-13-10-11-20-44(36)56(45)69-53/h3-38H,1-2H3;1-35H
• InChIKey: TVEAISFHYOCNJC-UHFFFAOYSA-N
• XLogP: 34.55
• TPSA: 135.59 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.23
LogP ≤ 5	34.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 160995321) is [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4oc5c(N(c6ccccc6)c6ccc7c8ccccc8n(-c8cccc9ccccc89)c7c6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)cc21.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4c5ccccc5ccc4c3c2)c2sc3ccc(N(c4ccccc4)c4ccc5c6ncccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F.

What is the InChIKey of [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The InChIKey is TVEAISFHYOCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42F3N3O4S.C58H35F3N4O3S3/c1-61(2)53-25-13-11-23-47(53)48-31-28-43(35-54(48)61)66(40-18-5-3-6-19-40)42-30-33-59-51(34-42)52-37-45(72-73(69,70)62(63,64)65)38-58(60(52)71-59)67(41-20-7-4-8-21-41)44-29-32-50-49-24-12-14-26-56(49)68(57(50)36-44)55-27-15-17-39-16-9-10-22-46(39)55;59-58(60,61)71(66,67)68-43-34-49-48-31-40(63(37-14-4-1-5-15-37)42-23-27-46-51(33-42)65(39-18-8-3-9-19-39)50-21-12-30-62-55(46)50)24-28-54(48)70-57(49)52(35-43)64(38-16-6-2-7-17-38)41-25-29-53-47(32-41)45-26-22-36-13-10-11-20-44(36)56(45)69-53/h3-38H,1-2H3;1-35H.

What are the key properties of [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

[8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 1971.23 g/mol, XLogP of 34.55, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(N-(9,9-dimethylfluoren-2-yl)anilino)-4-(N-(9-naphthalen-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;[4-(N-naphtho[1,2-b][1]benzothiol-8-ylanilino)-8-(N-(5-phenylpyrido[3,2-b]indol-7-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).