8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate

C51H51BF4N2O4S — CID 161377861

IUPAC8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate
SMILESCCCCn1c(=CC=C2CCC(C=CC3=[N+](CCCC)c4ccc5c6c(ccc3c46)C(C)(C)O5)=C2S(=O)(=O)c2ccccc2)c2ccc3c4c(ccc1c42)OC3(C)C.F[B-](F)(F)F
InChIInChI=1S/C51H51N2O4S.BF4/c1-7-9-30-52-39(35-20-22-37-47-43(56-50(37,3)4)28-26-41(52)45(35)47)24-18-32-16-17-33(49(32)58(54,55)34-14-12-11-13-15-34)19-25-40-36-21-23-38-48-44(57-51(38,5)6)29-27-42(46(36)48)53(40)31-10-8-2;2-1(3,4)5/h11-15,18-29H,7-10,16-17,30-31H2,1-6H3;/q+1;-1
InChIKeyVRHUYVIMHSVBQG-UHFFFAOYSA-N
MW874.85 g/mol
LogP12.75
Rot. Bonds11

About 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate

8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate (PubChem CID 161377861) has the molecular formula C51H51BF4N2O4S and a molecular weight of 874.85 g/mol. Its IUPAC name is 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate.

Molecular Properties

Compound Name8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate
PubChem CID161377861
Molecular FormulaC51H51BF4N2O4S
Molecular Weight874.85 g/mol
Exact Mass874.36
IUPAC Name8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate
SMILESCCCCn1c(=CC=C2CCC(C=CC3=[N+](CCCC)c4ccc5c6c(ccc3c46)C(C)(C)O5)=C2S(=O)(=O)c2ccccc2)c2ccc3c4c(ccc1c42)OC3(C)C.F[B-](F)(F)F
InChIInChI=1S/C51H51N2O4S.BF4/c1-7-9-30-52-39(35-20-22-37-47-43(56-50(37,3)4)28-26-41(52)45(35)47)24-18-32-16-17-33(49(32)58(54,55)34-14-12-11-13-15-34)19-25-40-36-21-23-38-48-44(57-51(38,5)6)29-27-42(46(36)48)53(40)31-10-8-2;2-1(3,4)5/h11-15,18-29H,7-10,16-17,30-31H2,1-6H3;/q+1;-1
InChIKeyVRHUYVIMHSVBQG-UHFFFAOYSA-N
XLogP12.75
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.85
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate?
The IUPAC name of 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate (CID 161377861) is 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate.
What is the SMILES notation for 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate?
The canonical SMILES for 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate is CCCCn1c(=CC=C2CCC(C=CC3=[N+](CCCC)c4ccc5c6c(ccc3c46)C(C)(C)O5)=C2S(=O)(=O)c2ccccc2)c2ccc3c4c(ccc1c42)OC3(C)C.F[B-](F)(F)F.
What is the InChIKey of 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate?
The InChIKey is VRHUYVIMHSVBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N2O4S.BF4/c1-7-9-30-52-39(35-20-22-37-47-43(56-50(37,3)4)28-26-41(52)45(35)47)24-18-32-16-17-33(49(32)58(54,55)34-14-12-11-13-15-34)19-25-40-36-21-23-38-48-44(57-51(38,5)6)29-27-42(46(36)48)53(40)31-10-8-2;2-1(3,4)5/h11-15,18-29H,7-10,16-17,30-31H2,1-6H3;/q+1;-1.
What are the key properties of 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate?
8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate has a molecular weight of 874.85 g/mol, XLogP of 12.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(benzenesulfonyl)-3-[2-(9-butyl-3,3-dimethyl-2-oxa-9-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaen-8-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-9-butyl-3,3-dimethyl-2-oxa-9-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),8,10-hexaene tetrafluoroborate is sourced from PubChem (CID 161377861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).