(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C107H114BN8S2+ — CID 159899848

About (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 159899848) has the molecular formula C107H114BN8S2+ and a molecular weight of 1587.09 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 159899848
• Molecular Formula: C107H114BN8S2+
• Molecular Weight: 1587.09 g/mol
• Exact Mass: 1585.87
• IUPAC Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H53N2S.C39H41N6S.C24H20B/c1-7-9-31-45-38-25-16-14-23-36(38)43(3,4)40(45)29-27-33-19-18-20-34(42(33)47-35-21-12-11-13-22-35)28-30-41-44(5,6)37-24-15-17-26-39(37)46(41)32-10-8-2;1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h11-17,21-30H,7-10,18-20,31-32H2,1-6H3;7-13,17-26H,14-16H2,1-6H3;1-20H/q2*+1;-1
• InChIKey: NVUTTWLWXCFGBW-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 56.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1587.09
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The IUPAC name of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 159899848) is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

What is the SMILES notation for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The canonical SMILES for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The InChIKey is NVUTTWLWXCFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N2S.C39H41N6S.C24H20B/c1-7-9-31-45-38-25-16-14-23-36(38)43(3,4)40(45)29-27-33-19-18-20-34(42(33)47-35-21-12-11-13-22-35)28-30-41-44(5,6)37-24-15-17-26-39(37)46(41)32-10-8-2;1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h11-17,21-30H,7-10,18-20,31-32H2,1-6H3;7-13,17-26H,14-16H2,1-6H3;1-20H/q2*+1;-1.

What are the key properties of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 1587.09 g/mol, XLogP of 23.81, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 159899848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).