(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole

About (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole

(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole (PubChem CID 89251141) has the molecular formula C48H45N2+ and a molecular weight of 649.90 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole.

Molecular Properties

Compound Name	(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole
PubChem CID	89251141
Molecular Formula	C48H45N2+
Molecular Weight	649.90 g/mol
Exact Mass	649.36
IUPAC Name	(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole
SMILES	CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C\C=C3/N(c4ccccc4)c4ccccc4C3(C)C)CCC2)=[N+](c2ccccc2)c2ccccc21
InChI	InChI=1S/C48H45N2/c1-47(2)40-27-14-16-29-42(40)49(38-23-10-6-11-24-38)44(47)33-31-36-21-18-22-37(46(36)35-19-8-5-9-20-35)32-34-45-48(3,4)41-28-15-17-30-43(41)50(45)39-25-12-7-13-26-39/h5-17,19-20,23-34H,18,21-22H2,1-4H3/q+1
InChIKey	KZGNQGAZFORQNS-UHFFFAOYSA-N
XLogP	12.39
TPSA	6.25 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole?

The IUPAC name of (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole (CID 89251141) is (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole?

The canonical SMILES for (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole is CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C\C=C3/N(c4ccccc4)c4ccccc4C3(C)C)CCC2)=[N+](c2ccccc2)c2ccccc21.

What is the InChIKey of (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole?

The InChIKey is KZGNQGAZFORQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N2/c1-47(2)40-27-14-16-29-42(40)49(38-23-10-6-11-24-38)44(47)33-31-36-21-18-22-37(46(36)35-19-8-5-9-20-35)32-34-45-48(3,4)41-28-15-17-30-43(41)50(45)39-25-12-7-13-26-39/h5-17,19-20,23-34H,18,21-22H2,1-4H3/q+1.

What are the key properties of (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole?

(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole has a molecular weight of 649.90 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole is sourced from PubChem (CID 89251141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).