benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene

C72H61F3N2O4S2 — CID 145169940

IUPACbenzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene
SMILESC/C=C\C=C/CC.CC.O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.c1ccccc1.c1ccccc1
InChIInChI=1S/C51H31F3N2O4S2.C7H12.2C6H6.C2H6/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;1-2/h1-31H;3,5-7H,4H2,1-2H3;2*1-6H;1-2H3/b;5-3-,7-6-;;;
InChIKeyLEGKFUQRMCOOAD-GTFVEZDKSA-N
MW1139.42 g/mol
LogP22.36
Rot. Bonds10

About benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene

benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene (PubChem CID 145169940) has the molecular formula C72H61F3N2O4S2 and a molecular weight of 1139.42 g/mol. Its IUPAC name is benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene.

Molecular Properties

Compound Namebenzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene
PubChem CID145169940
Molecular FormulaC72H61F3N2O4S2
Molecular Weight1139.42 g/mol
Exact Mass1138.40
IUPAC Namebenzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene
SMILESC/C=C\C=C/CC.CC.O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.c1ccccc1.c1ccccc1
InChIInChI=1S/C51H31F3N2O4S2.C7H12.2C6H6.C2H6/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;1-2/h1-31H;3,5-7H,4H2,1-2H3;2*1-6H;1-2H3/b;5-3-,7-6-;;;
InChIKeyLEGKFUQRMCOOAD-GTFVEZDKSA-N
XLogP22.36
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.42
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593369
6-N-dibenzofuran-1-yl-1-N-dibenzothiophen-1-yl-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
CID 89798902
N-(4-fluorophenyl)-N-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-4-amine
CID 90263603
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263667
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 90263833
[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 117976039
[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634146
[5-[Dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
CID 122634213
[2-[Dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate
CID 122634245
[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634247
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
2-N-(6-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-7-N-[8-(N-(2-fluorophenyl)anilino)dibenzothiophen-3-yl]-7-N-naphthalen-2-yl-2-N-pyren-1-yldibenzofuran-2,7-diamine
CID 129194376

Frequently Asked Questions

What is the IUPAC name of benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene?
The IUPAC name of benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene (CID 145169940) is benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene.
What is the SMILES notation for benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene?
The canonical SMILES for benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene is C/C=C\C=C/CC.CC.O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene?
The InChIKey is LEGKFUQRMCOOAD-GTFVEZDKSA-N. The full InChI is InChI=1S/C51H31F3N2O4S2.C7H12.2C6H6.C2H6/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;1-2/h1-31H;3,5-7H,4H2,1-2H3;2*1-6H;1-2H3/b;5-3-,7-6-;;;.
What are the key properties of benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene?
benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene has a molecular weight of 1139.42 g/mol, XLogP of 22.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene is sourced from PubChem (CID 145169940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).