(4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide

C119H119Br3N6O8 — CID 157400453

About (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide

(4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide (PubChem CID 157400453) has the molecular formula C119H119Br3N6O8 and a molecular weight of 2001.01 g/mol. Its IUPAC name is (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide.

Molecular Properties

• Compound Name: (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide
• PubChem CID: 157400453
• Molecular Formula: C119H119Br3N6O8
• Molecular Weight: 2001.01 g/mol
• Exact Mass: 1996.66
• IUPAC Name: (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide
• SMILES: C#CCC[N+]1=C(C=C2C(=O)C(C=C3N(CC=C)c4ccccc4C3(C)C)=C2O)C(C)(C)c2ccccc21.C=CCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCC=C)c4ccc5c(OC)cccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1c(CO)cccc21.C=CCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCC=C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[Br-].[Br-].[Br-]
• InChI: InChI=1S/C44H44N2O4.C42H40N2O2.C33H32N2O2.3BrH/c1-8-10-22-45-34-20-18-28-27(26-47)14-12-15-30(28)39(34)43(3,4)37(45)24-32-41(48)33(42(32)49)25-38-44(5,6)40-31-16-13-17-36(50-7)29(31)19-21-35(40)46(38)23-11-9-2;1-7-9-23-43-33-21-19-27-15-11-13-17-29(27)37(33)41(3,4)35(43)25-31-39(45)32(40(31)46)26-36-42(5,6)38-30-18-14-12-16-28(30)20-22-34(38)44(36)24-10-8-2;1-7-9-19-35-27-17-13-11-15-25(27)33(5,6)29(35)21-23-30(36)22(31(23)37)20-28-32(3,4)24-14-10-12-16-26(24)34(28)18-8-2;;;/h8-9,12-21,24-25,47H,1-2,10-11,22-23,26H2,3-7H3;7-8,11-22,25-26H,1-2,9-10,23-24H2,3-6H3;1,8,10-17,20-21H,2,9,18-19H2,3-6H3;3*1H
• InChIKey: KOFKNMNDHJAXDQ-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 160.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.01
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide?

The IUPAC name of (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide (CID 157400453) is (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide.

What is the SMILES notation for (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide?

The canonical SMILES for (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide is C#CCC[N+]1=C(C=C2C(=O)C(C=C3N(CC=C)c4ccccc4C3(C)C)=C2O)C(C)(C)c2ccccc21.C=CCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCC=C)c4ccc5c(OC)cccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1c(CO)cccc21.C=CCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCC=C)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[Br-].[Br-].[Br-].

What is the InChIKey of (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide?

The InChIKey is KOFKNMNDHJAXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4.C42H40N2O2.C33H32N2O2.3BrH/c1-8-10-22-45-34-20-18-28-27(26-47)14-12-15-30(28)39(34)43(3,4)37(45)24-32-41(48)33(42(32)49)25-38-44(5,6)40-31-16-13-17-36(50-7)29(31)19-21-35(40)46(38)23-11-9-2;1-7-9-23-43-33-21-19-27-15-11-13-17-29(27)37(33)41(3,4)35(43)25-31-39(45)32(40(31)46)26-36-42(5,6)38-30-18-14-12-16-28(30)20-22-34(38)44(36)24-10-8-2;1-7-9-19-35-27-17-13-11-15-25(27)33(5,6)29(35)21-23-30(36)22(31(23)37)20-28-32(3,4)24-14-10-12-16-26(24)34(28)18-8-2;;;/h8-9,12-21,24-25,47H,1-2,10-11,22-23,26H2,3-7H3;7-8,11-22,25-26H,1-2,9-10,23-24H2,3-6H3;1,8,10-17,20-21H,2,9,18-19H2,3-6H3;3*1H.

What are the key properties of (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide?

(4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide has a molecular weight of 2001.01 g/mol, XLogP of 15.84, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide is sourced from PubChem (CID 157400453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).