3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine

C66H40F2N3OS2+ — CID 155763720

IUPAC3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine
SMILESFc1ccc(N(c2ccc(F)cc2)c2cccc3c2sc2cc(N(c4ccccc4)c4cccc5c4Sc4c[n+](-c6ccc7c(c6)oc6ccccc67)ccc4C54c5ccccc5-c5ccccc54)ccc23)cc1
InChIInChI=1S/C66H40F2N3OS2/c67-41-24-28-44(29-25-41)70(45-30-26-42(68)27-31-45)58-21-10-17-53-52-35-33-47(39-62(52)73-64(53)58)71(43-12-2-1-3-13-43)59-22-11-20-57-65(59)74-63-40-69(46-32-34-51-50-16-6-9-23-60(50)72-61(51)38-46)37-36-56(63)66(57)54-18-7-4-14-48(54)49-15-5-8-19-55(49)66/h1-40H/q+1
InChIKeyHMSZVDCBXCPVBM-UHFFFAOYSA-N
MW993.20 g/mol
LogP18.28
Rot. Bonds7

About 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine

3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine (PubChem CID 155763720) has the molecular formula C66H40F2N3OS2+ and a molecular weight of 993.20 g/mol. Its IUPAC name is 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine.

Molecular Properties

Compound Name3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine
PubChem CID155763720
Molecular FormulaC66H40F2N3OS2+
Molecular Weight993.20 g/mol
Exact Mass992.26
IUPAC Name3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine
SMILESFc1ccc(N(c2ccc(F)cc2)c2cccc3c2sc2cc(N(c4ccccc4)c4cccc5c4Sc4c[n+](-c6ccc7c(c6)oc6ccccc67)ccc4C54c5ccccc5-c5ccccc54)ccc23)cc1
InChIInChI=1S/C66H40F2N3OS2/c67-41-24-28-44(29-25-41)70(45-30-26-42(68)27-31-45)58-21-10-17-53-52-35-33-47(39-62(52)73-64(53)58)71(43-12-2-1-3-13-43)59-22-11-20-57-65(59)74-63-40-69(46-32-34-51-50-16-6-9-23-60(50)72-61(51)38-46)37-36-56(63)66(57)54-18-7-4-14-48(54)49-15-5-8-19-55(49)66/h1-40H/q+1
InChIKeyHMSZVDCBXCPVBM-UHFFFAOYSA-N
XLogP18.28
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.20
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine?
The IUPAC name of 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine (CID 155763720) is 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine.
What is the SMILES notation for 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine?
The canonical SMILES for 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine is Fc1ccc(N(c2ccc(F)cc2)c2cccc3c2sc2cc(N(c4ccccc4)c4cccc5c4Sc4c[n+](-c6ccc7c(c6)oc6ccccc67)ccc4C54c5ccccc5-c5ccccc54)ccc23)cc1.
What is the InChIKey of 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine?
The InChIKey is HMSZVDCBXCPVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40F2N3OS2/c67-41-24-28-44(29-25-41)70(45-30-26-42(68)27-31-45)58-21-10-17-53-52-35-33-47(39-62(52)73-64(53)58)71(43-12-2-1-3-13-43)59-22-11-20-57-65(59)74-63-40-69(46-32-34-51-50-16-6-9-23-60(50)72-61(51)38-46)37-36-56(63)66(57)54-18-7-4-14-48(54)49-15-5-8-19-55(49)66/h1-40H/q+1.
What are the key properties of 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine?
3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine has a molecular weight of 993.20 g/mol, XLogP of 18.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2'-dibenzofuran-3-ylspiro[fluorene-9,5'-thiochromeno[2,3-c]pyridin-2-ium]-9'-yl)-6-N,6-N-bis(4-fluorophenyl)-3-N-phenyldibenzothiophene-3,6-diamine is sourced from PubChem (CID 155763720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).