[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C49H29F3N2O4S2 — CID 153311589

IUPAC[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccc7c6sc6ccccc67)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H29F3N2O4S2/c50-49(51,52)60(55,56)58-33-28-40-39-27-30(25-26-44(39)57-47(40)43(29-33)53(31-13-3-1-4-14-31)32-15-5-2-6-16-32)34-19-11-20-37-35-17-7-9-22-41(35)54(46(34)37)42-23-12-21-38-36-18-8-10-24-45(36)59-48(38)42/h1-29H
InChIKeySNFDNWIBXZNGMB-UHFFFAOYSA-N
MW830.91 g/mol
LogP14.42
Rot. Bonds7

About [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311589) has the molecular formula C49H29F3N2O4S2 and a molecular weight of 830.91 g/mol. Its IUPAC name is [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311589
Molecular FormulaC49H29F3N2O4S2
Molecular Weight830.91 g/mol
Exact Mass830.15
IUPAC Name[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccc7c6sc6ccccc67)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H29F3N2O4S2/c50-49(51,52)60(55,56)58-33-28-40-39-27-30(25-26-44(39)57-47(40)43(29-33)53(31-13-3-1-4-14-31)32-15-5-2-6-16-32)34-19-11-20-37-35-17-7-9-22-41(35)54(46(34)37)42-23-12-21-38-36-18-8-10-24-45(36)59-48(38)42/h1-29H
InChIKeySNFDNWIBXZNGMB-UHFFFAOYSA-N
XLogP14.42
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.91
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 142310323
[10-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 142310341
[8-(9-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311561
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311566
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311578
[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-1-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311582
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311591
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311602

Frequently Asked Questions

What is the IUPAC name of [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311589) is [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4cccc5c6ccccc6n(-c6cccc7c6sc6ccccc67)c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is SNFDNWIBXZNGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29F3N2O4S2/c50-49(51,52)60(55,56)58-33-28-40-39-27-30(25-26-44(39)57-47(40)43(29-33)53(31-13-3-1-4-14-31)32-15-5-2-6-16-32)34-19-11-20-37-35-17-7-9-22-41(35)54(46(34)37)42-23-12-21-38-36-18-8-10-24-45(36)59-48(38)42/h1-29H.
What are the key properties of [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 830.91 g/mol, XLogP of 14.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).