1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

C161H161N8+3 — CID 59676449

About 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (PubChem CID 59676449) has the molecular formula C161H161N8+3 and a molecular weight of 2208.11 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• PubChem CID: 59676449
• Molecular Formula: C161H161N8+3
• Molecular Weight: 2208.11 g/mol
• Exact Mass: 2206.28
• IUPAC Name: 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• SMILES: CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2C(C2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)(C2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C2=C(C=CC3N(C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C161H161N8/c1-153(2)133(162(17)125-85-69-101-45-25-33-61-117(101)145(125)153)93-77-109-53-41-54-110(78-94-134-154(3,4)146-118-62-34-26-46-102(118)70-86-126(146)163(134)18)141(109)161(142-111(79-95-135-155(5,6)147-119-63-35-27-47-103(119)71-87-127(147)164(135)19)55-42-56-112(142)80-96-136-156(7,8)148-120-64-36-28-48-104(120)72-88-128(148)165(136)20,143-113(81-97-137-157(9,10)149-121-65-37-29-49-105(121)73-89-129(149)166(137)21)57-43-58-114(143)82-98-138-158(11,12)150-122-66-38-30-50-106(122)74-90-130(150)167(138)22)144-115(83-99-139-159(13,14)151-123-67-39-31-51-107(123)75-91-131(151)168(139)23)59-44-60-116(144)84-100-140-160(15,16)152-124-68-40-32-52-108(124)76-92-132(152)169(140)24/h25-40,45-52,61-100,133H,41-44,53-60H2,1-24H3/q+3
• InChIKey: KTONAIQACNLBEM-UHFFFAOYSA-N
• XLogP: 39.21
• TPSA: 25.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2208.11
LogP ≤ 5	39.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The IUPAC name of 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (CID 59676449) is 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

What is the SMILES notation for 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The canonical SMILES for 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2C(C2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)(C2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C2=C(C=CC3N(C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The InChIKey is KTONAIQACNLBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C161H161N8/c1-153(2)133(162(17)125-85-69-101-45-25-33-61-117(101)145(125)153)93-77-109-53-41-54-110(78-94-134-154(3,4)146-118-62-34-26-46-102(118)70-86-126(146)163(134)18)141(109)161(142-111(79-95-135-155(5,6)147-119-63-35-27-47-103(119)71-87-127(147)164(135)19)55-42-56-112(142)80-96-136-156(7,8)148-120-64-36-28-48-104(120)72-88-128(148)165(136)20,143-113(81-97-137-157(9,10)149-121-65-37-29-49-105(121)73-89-129(149)166(137)21)57-43-58-114(143)82-98-138-158(11,12)150-122-66-38-30-50-106(122)74-90-130(150)167(138)22)144-115(83-99-139-159(13,14)151-123-67-39-31-51-107(123)75-91-131(151)168(139)23)59-44-60-116(144)84-100-140-160(15,16)152-124-68-40-32-52-108(124)76-92-132(152)169(140)24/h25-40,45-52,61-100,133H,41-44,53-60H2,1-24H3/q+3.

What are the key properties of 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole has a molecular weight of 2208.11 g/mol, XLogP of 39.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trimethyl-2-[2-[3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]-2-[tris[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]methyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is sourced from PubChem (CID 59676449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).