(4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate

C141H189N9O5 — CID 177479551

About (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate

(4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate (PubChem CID 177479551) has the molecular formula C141H189N9O5 and a molecular weight of 2090.12 g/mol. Its IUPAC name is (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate
• PubChem CID: 177479551
• Molecular Formula: C141H189N9O5
• Molecular Weight: 2090.12 g/mol
• Exact Mass: 2088.48
• IUPAC Name: (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate
• SMILES: CC(C)CCCC(C)CCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCC(C)CCCC(C)C)c4ccc(N(c5ccc6c(c5)C(C)(C)C(/C=C5\C([O-])=C(/C=C7/N(CCC(C)CCCC(C)C)c8ccccc8C7(C)C)C5=C(C#N)C#N)=[N+]6CCC(C)CCCC(C)C)c5ccc6c(c5)C(C)(C)C(/C=C5/C(=O)C(/C=C7/N(CCC(C)CCCC(C)C)c8ccccc8C7(C)C)=C5[O-])=[N+]6CCC(C)CCCC(C)C)cc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C141H189N9O5/c1-90(2)43-37-49-96(13)67-73-144-118-58-34-31-55-112(118)136(19,20)124(144)82-106-130(102(88-142)89-143)107(131(106)151)83-125-139(25,26)115-79-103(61-64-121(115)147(125)76-70-99(16)52-40-46-93(7)8)150(104-62-65-122-116(80-104)140(27,28)128(148(122)77-71-100(17)53-41-47-94(9)10)86-110-132(152)108(133(110)153)84-126-137(21,22)113-56-32-35-59-119(113)145(126)74-68-97(14)50-38-44-91(3)4)105-63-66-123-117(81-105)141(29,30)129(149(123)78-72-101(18)54-42-48-95(11)12)87-111-134(154)109(135(111)155)85-127-138(23,24)114-57-33-36-60-120(114)146(127)75-69-98(15)51-39-45-92(5)6/h31-36,55-66,79-87,90-101H,37-54,67-78H2,1-30H3
• InChIKey: VNEKPLGBWKLGID-UHFFFAOYSA-N
• XLogP: 32.59
• TPSA: 172.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 51
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.12
LogP ≤ 5	32.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate?

The IUPAC name of (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate (CID 177479551) is (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate.

What is the SMILES notation for (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate?

The canonical SMILES for (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate is CC(C)CCCC(C)CCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCC(C)CCCC(C)C)c4ccc(N(c5ccc6c(c5)C(C)(C)C(/C=C5\C([O-])=C(/C=C7/N(CCC(C)CCCC(C)C)c8ccccc8C7(C)C)C5=C(C#N)C#N)=[N+]6CCC(C)CCCC(C)C)c5ccc6c(c5)C(C)(C)C(/C=C5/C(=O)C(/C=C7/N(CCC(C)CCCC(C)C)c8ccccc8C7(C)C)=C5[O-])=[N+]6CCC(C)CCCC(C)C)cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate?

The InChIKey is VNEKPLGBWKLGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H189N9O5/c1-90(2)43-37-49-96(13)67-73-144-118-58-34-31-55-112(118)136(19,20)124(144)82-106-130(102(88-142)89-143)107(131(106)151)83-125-139(25,26)115-79-103(61-64-121(115)147(125)76-70-99(16)52-40-46-93(7)8)150(104-62-65-122-116(80-104)140(27,28)128(148(122)77-71-100(17)53-41-47-94(9)10)86-110-132(152)108(133(110)153)84-126-137(21,22)113-56-32-35-59-119(113)145(126)74-68-97(14)50-38-44-91(3)4)105-63-66-123-117(81-105)141(29,30)129(149(123)78-72-101(18)54-42-48-95(11)12)87-111-134(154)109(135(111)155)85-127-138(23,24)114-57-33-36-60-120(114)146(127)75-69-98(15)51-39-45-92(5)6/h31-36,55-66,79-87,90-101H,37-54,67-78H2,1-30H3.

What are the key properties of (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate?

(4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate has a molecular weight of 2090.12 g/mol, XLogP of 32.59, 51 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate is sourced from PubChem (CID 177479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).