ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite

C59H67F6N4O2S4+ — CID 145257509

IUPACethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite
SMILESCC.CC(C)(C(F)(OF)SO)C(F)(F)C(F)F.[H]/N=C(\SCc1cccc(C=C)c1)SC(=[NH2+])SC1=C(/C=C/C(=N/C)C(C)(C)c2cccc3ccccc23)CCC/C1=C\C=C1\N(C)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H52N4S3.C6H8F6O2S.C2H6/c1-8-34-16-13-17-35(32-34)33-56-48(52)58-49(53)57-47-38(27-30-44(54-6)50(2,3)42-25-15-20-36-18-9-11-23-40(36)42)21-14-22-39(47)28-31-45-51(4,5)46-41-24-12-10-19-37(41)26-29-43(46)55(45)7;1-4(2,5(9,10)3(7)8)6(11,14-12)15-13;1-2/h8-13,15-20,23-32,52-53H,1,14,21-22,33H2,2-7H3;3,13H,1-2H3;1-2H3/p+1/b30-27+,39-28+,45-31+,52-48+,53-49?,54-44-;;
InChIKeyGSZVRNZHRGHPMH-QBCRYBRISA-O
MW1106.47 g/mol
LogP17.34
Rot. Bonds14

About ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite

ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite (PubChem CID 145257509) has the molecular formula C59H67F6N4O2S4+ and a molecular weight of 1106.47 g/mol. Its IUPAC name is ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite.

Molecular Properties

Compound Nameethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite
PubChem CID145257509
Molecular FormulaC59H67F6N4O2S4+
Molecular Weight1106.47 g/mol
Exact Mass1105.40
IUPAC Nameethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite
SMILESCC.CC(C)(C(F)(OF)SO)C(F)(F)C(F)F.[H]/N=C(\SCc1cccc(C=C)c1)SC(=[NH2+])SC1=C(/C=C/C(=N/C)C(C)(C)c2cccc3ccccc23)CCC/C1=C\C=C1\N(C)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C51H52N4S3.C6H8F6O2S.C2H6/c1-8-34-16-13-17-35(32-34)33-56-48(52)58-49(53)57-47-38(27-30-44(54-6)50(2,3)42-25-15-20-36-18-9-11-23-40(36)42)21-14-22-39(47)28-31-45-51(4,5)46-41-24-12-10-19-37(41)26-29-43(46)55(45)7;1-4(2,5(9,10)3(7)8)6(11,14-12)15-13;1-2/h8-13,15-20,23-32,52-53H,1,14,21-22,33H2,2-7H3;3,13H,1-2H3;1-2H3/p+1/b30-27+,39-28+,45-31+,52-48+,53-49?,54-44-;;
InChIKeyGSZVRNZHRGHPMH-QBCRYBRISA-O
XLogP17.34
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.47
LogP ≤ 517.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite?
The IUPAC name of ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite (CID 145257509) is ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite.
What is the SMILES notation for ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite?
The canonical SMILES for ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite is CC.CC(C)(C(F)(OF)SO)C(F)(F)C(F)F.[H]/N=C(\SCc1cccc(C=C)c1)SC(=[NH2+])SC1=C(/C=C/C(=N/C)C(C)(C)c2cccc3ccccc23)CCC/C1=C\C=C1\N(C)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite?
The InChIKey is GSZVRNZHRGHPMH-QBCRYBRISA-O. The full InChI is InChI=1S/C51H52N4S3.C6H8F6O2S.C2H6/c1-8-34-16-13-17-35(32-34)33-56-48(52)58-49(53)57-47-38(27-30-44(54-6)50(2,3)42-25-15-20-36-18-9-11-23-40(36)42)21-14-22-39(47)28-31-45-51(4,5)46-41-24-12-10-19-37(41)26-29-43(46)55(45)7;1-4(2,5(9,10)3(7)8)6(11,14-12)15-13;1-2/h8-13,15-20,23-32,52-53H,1,14,21-22,33H2,2-7H3;3,13H,1-2H3;1-2H3/p+1/b30-27+,39-28+,45-31+,52-48+,53-49?,54-44-;;.
What are the key properties of ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite?
ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite has a molecular weight of 1106.47 g/mol, XLogP of 17.34, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[C-[(3-ethenylphenyl)methylsulfanyl]carbonimidoyl]sulfanyl-[(6E)-2-[(E)-4-methyl-3-methylimino-4-naphthalen-1-ylpent-1-enyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylmethylidene]azanium;(1,3,3,4,4-pentafluoro-1-hydroxysulfanyl-2,2-dimethylbutyl) hypofluorite is sourced from PubChem (CID 145257509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).