sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate

C46H38N2NaO2S2+ — CID 58454920

IUPACsodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate
SMILESO=S([O-])CC[n+]1c(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc2c3ccccc3ccc21.[Na+]
InChIInChI=1S/C46H38N2O2S2.Na/c49-52(50)29-28-47-44-26-22-36-14-7-8-15-38(36)46(44)51-45(47)27-21-33-20-25-43-41(31-33)39-16-9-17-42(39)48(43)37-23-18-32(19-24-37)30-40(34-10-3-1-4-11-34)35-12-5-2-6-13-35;/h1-8,10-15,18-27,30-31,39,42H,9,16-17,28-29H2;/q;+1
InChIKeyKUURGYVYKVUBMT-UHFFFAOYSA-N
MW737.95 g/mol
LogP7.77
Rot. Bonds9

About sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate

sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate (PubChem CID 58454920) has the molecular formula C46H38N2NaO2S2+ and a molecular weight of 737.95 g/mol. Its IUPAC name is sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate
PubChem CID58454920
Molecular FormulaC46H38N2NaO2S2+
Molecular Weight737.95 g/mol
Exact Mass737.23
IUPAC Namesodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate
SMILESO=S([O-])CC[n+]1c(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc2c3ccccc3ccc21.[Na+]
InChIInChI=1S/C46H38N2O2S2.Na/c49-52(50)29-28-47-44-26-22-36-14-7-8-15-38(36)46(44)51-45(47)27-21-33-20-25-43-41(31-33)39-16-9-17-42(39)48(43)37-23-18-32(19-24-37)30-40(34-10-3-1-4-11-34)35-12-5-2-6-13-35;/h1-8,10-15,18-27,30-31,39,42H,9,16-17,28-29H2;/q;+1
InChIKeyKUURGYVYKVUBMT-UHFFFAOYSA-N
XLogP7.77
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate?
The IUPAC name of sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate (CID 58454920) is sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate.
What is the SMILES notation for sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate?
The canonical SMILES for sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate is O=S([O-])CC[n+]1c(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc2c3ccccc3ccc21.[Na+].
What is the InChIKey of sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate?
The InChIKey is KUURGYVYKVUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2S2.Na/c49-52(50)29-28-47-44-26-22-36-14-7-8-15-38(36)46(44)51-45(47)27-21-33-20-25-43-41(31-33)39-16-9-17-42(39)48(43)37-23-18-32(19-24-37)30-40(34-10-3-1-4-11-34)35-12-5-2-6-13-35;/h1-8,10-15,18-27,30-31,39,42H,9,16-17,28-29H2;/q;+1.
What are the key properties of sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate?
sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate has a molecular weight of 737.95 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]ethanesulfinate is sourced from PubChem (CID 58454920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).