(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole

C70H91N2S2+ — CID 58618481

IUPAC(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
SMILESCCCCCCCC=CCCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCCC=CCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C70H91N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-49-71-65-47-45-62(59-37-31-29-32-38-59)55-67(65)73-69(71)53-57-41-43-61-44-42-58(52-64(61)51-57)54-70-72(50-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)66-48-46-63(56-68(66)74-70)60-39-33-30-34-40-60/h15-18,29-34,37-40,45-48,51-56,61H,3-14,19-28,35-36,41-44,49-50H2,1-2H3/q+1
InChIKeyAPZRHPFPOHOVDN-UHFFFAOYSA-N
MW1024.65 g/mol
LogP21.93
Rot. Bonds32

About (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole

(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole (PubChem CID 58618481) has the molecular formula C70H91N2S2+ and a molecular weight of 1024.65 g/mol. Its IUPAC name is (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
PubChem CID58618481
Molecular FormulaC70H91N2S2+
Molecular Weight1024.65 g/mol
Exact Mass1023.66
IUPAC Name(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
SMILESCCCCCCCC=CCCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCCC=CCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C70H91N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-49-71-65-47-45-62(59-37-31-29-32-38-59)55-67(65)73-69(71)53-57-41-43-61-44-42-58(52-64(61)51-57)54-70-72(50-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)66-48-46-63(56-68(66)74-70)60-39-33-30-34-40-60/h15-18,29-34,37-40,45-48,51-56,61H,3-14,19-28,35-36,41-44,49-50H2,1-2H3/q+1
InChIKeyAPZRHPFPOHOVDN-UHFFFAOYSA-N
XLogP21.93
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.65
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole with MolForge

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Related Compounds

6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235
6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907421
6-[2-[(E)-[7-[(Z)-[3-(6-oxidooxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907420
3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
CID 74075189
(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
CID 58954435
(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole
CID 44669224
2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid
CID 72591240
3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 74764963
3-ethyl-2-[[7-[(3-ethyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzothiazole
CID 72511094
(2Z)-5-(benzenesulfinyl)-2-[[(7E)-7-[[5-(benzenesulfinyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 23636741

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The IUPAC name of (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole (CID 58618481) is (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole is CCCCCCCC=CCCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCCC=CCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The InChIKey is APZRHPFPOHOVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H91N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-49-71-65-47-45-62(59-37-31-29-32-38-59)55-67(65)73-69(71)53-57-41-43-61-44-42-58(52-64(61)51-57)54-70-72(50-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)66-48-46-63(56-68(66)74-70)60-39-33-30-34-40-60/h15-18,29-34,37-40,45-48,51-56,61H,3-14,19-28,35-36,41-44,49-50H2,1-2H3/q+1.
What are the key properties of (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole has a molecular weight of 1024.65 g/mol, XLogP of 21.93, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole is sourced from PubChem (CID 58618481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).