2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium

C73H60N6O4S2+2 — CID 76584472

IUPAC2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C(C)(C)[n+]2c(C=CC=C3N(C)c4ccc5ccc([N+](=O)[O-])cc5c4C3(C)Cc3ccccc3)sc3c4ccccc4ccc32)C(C)(Cc2ccccc2)c2c1ccc1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C73H60N6O4S2/c1-71(2,76-61-41-35-49-23-13-15-25-55(49)69(61)84-65(76)29-17-27-63-72(3,45-47-19-9-7-10-20-47)67-57-43-53(78(80)81)37-31-51(57)33-39-59(67)74(63)5)77-62-42-36-50-24-14-16-26-56(50)70(62)85-66(77)30-18-28-64-73(4,46-48-21-11-8-12-22-48)68-58-44-54(79(82)83)38-32-52(58)34-40-60(68)75(64)6/h7-44H,45-46H2,1-6H3/q+2
InChIKeyRPGDITNEOUOALW-UHFFFAOYSA-N
MW1149.46 g/mol
LogP17.46
Rot. Bonds12

About 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium

2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium (PubChem CID 76584472) has the molecular formula C73H60N6O4S2+2 and a molecular weight of 1149.46 g/mol. Its IUPAC name is 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

Compound Name2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium
PubChem CID76584472
Molecular FormulaC73H60N6O4S2+2
Molecular Weight1149.46 g/mol
Exact Mass1148.41
IUPAC Name2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C(C)(C)[n+]2c(C=CC=C3N(C)c4ccc5ccc([N+](=O)[O-])cc5c4C3(C)Cc3ccccc3)sc3c4ccccc4ccc32)C(C)(Cc2ccccc2)c2c1ccc1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C73H60N6O4S2/c1-71(2,76-61-41-35-49-23-13-15-25-55(49)69(61)84-65(76)29-17-27-63-72(3,45-47-19-9-7-10-20-47)67-57-43-53(78(80)81)37-31-51(57)33-39-59(67)74(63)5)77-62-42-36-50-24-14-16-26-56(50)70(62)85-66(77)30-18-28-64-73(4,46-48-21-11-8-12-22-48)68-58-44-54(79(82)83)38-32-52(58)34-40-60(68)75(64)6/h7-44H,45-46H2,1-6H3/q+2
InChIKeyRPGDITNEOUOALW-UHFFFAOYSA-N
XLogP17.46
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.46
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium?
The IUPAC name of 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium (CID 76584472) is 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium.
What is the SMILES notation for 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium?
The canonical SMILES for 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium is CN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C(C)(C)[n+]2c(C=CC=C3N(C)c4ccc5ccc([N+](=O)[O-])cc5c4C3(C)Cc3ccccc3)sc3c4ccccc4ccc32)C(C)(Cc2ccccc2)c2c1ccc1ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium?
The InChIKey is RPGDITNEOUOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H60N6O4S2/c1-71(2,76-61-41-35-49-23-13-15-25-55(49)69(61)84-65(76)29-17-27-63-72(3,45-47-19-9-7-10-20-47)67-57-43-53(78(80)81)37-31-51(57)33-39-59(67)74(63)5)77-62-42-36-50-24-14-16-26-56(50)70(62)85-66(77)30-18-28-64-73(4,46-48-21-11-8-12-22-48)68-58-44-54(79(82)83)38-32-52(58)34-40-60(68)75(64)6/h7-44H,45-46H2,1-6H3/q+2.
What are the key properties of 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium?
2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium has a molecular weight of 1149.46 g/mol, XLogP of 17.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 76584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).